3-Methyl-1-nitrobut-2-ene
TL;DR: 3-Methyl-1-nitrobut-2-ene (CAS 1809-65-0) is a chemical compound with molecular formula C5H9NO2 and molecular weight 115.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-1-nitrobut-2-ene
Also Known As: 3-Methyl-1-nitrobut-2-ene, 1-Nitro-3-methyl-2-butene, 2-Butene, 3-methyl-1-nitro-, 3-Methyl-1-nitro-2-butene #, J2.553.456E
| Molecular Formula | C5H9NO2 |
|---|---|
| Molecular Weight | 115.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 115.06333 |
| Heavy Atoms | 8 |
| Complexity | 108.0 |
Chemical Identifiers
| CAS Number | 1809-65-0 |
|---|---|
| SMILES | CC(=CC[N+](=O)[O-])C |
| InChIKey | SQASFLRNNKURAK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-1-nitrobut-2-ene (CAS 1809-65-0), with molecular formula C5H9NO2 and molecular weight 115.06 g/mol. IUPAC: 3-methyl-1-nitrobut-2-ene.
Chemical Property Profile of 3-Methyl-1-nitrobut-2-ene
Property Insights of 3-Methyl-1-nitrobut-2-ene
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-1-nitrobut-2-ene. With a topological polar surface area (TPSA) of 45.8 Ų, 3-Methyl-1-nitrobut-2-ene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-1-nitrobut-2-ene has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Methyl-1-nitrobut-2-ene?
The CAS number of 3-Methyl-1-nitrobut-2-ene is 1809-65-0.
What is the molecular formula of 3-Methyl-1-nitrobut-2-ene?
The molecular formula of 3-Methyl-1-nitrobut-2-ene is C5H9NO2.
What is the molecular weight of 3-Methyl-1-nitrobut-2-ene?
The molecular weight of 3-Methyl-1-nitrobut-2-ene is 115.06 g/mol.
Where can I buy 3-Methyl-1-nitrobut-2-ene?
You can request a quote for 3-Methyl-1-nitrobut-2-ene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-1-nitrobut-2-ene?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-1-nitrobut-2-ene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.