3-Methyl-3-nitro-1-butene
TL;DR: 3-Methyl-3-nitro-1-butene (CAS 1809-67-2) 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-3-nitrobut-1-ene
Also Known As: 3-Methyl-3-nitro-1-butene, 3-Methyl-3-nitrobut-1-ene, 3-Methyl-3-nitro-1-butene #, J1.010.342H
| Molecular Formula | C5H9NO2 |
|---|---|
| Molecular Weight | 115.06 g/mol |
| LogP | 1.4 |
| 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 | 112.0 |
Chemical Identifiers
| CAS Number | 1809-67-2 |
|---|---|
| SMILES | CC(C)(C=C)[N+](=O)[O-] |
| InChIKey | XKNWVDRBOMGBKV-UHFFFAOYSA-N |
Product Overview
3-Methyl-3-nitro-1-butene (CAS 1809-67-2), with molecular formula C5H9NO2 and molecular weight 115.06 g/mol. IUPAC: 3-methyl-3-nitrobut-1-ene.
Chemical Property Profile of 3-Methyl-3-nitro-1-butene
Property Insights of 3-Methyl-3-nitro-1-butene
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-3-nitro-1-butene. With a topological polar surface area (TPSA) of 45.8 Ų, 3-Methyl-3-nitro-1-butene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-3-nitro-1-butene 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-3-nitro-1-butene?
The CAS number of 3-Methyl-3-nitro-1-butene is 1809-67-2.
What is the molecular formula of 3-Methyl-3-nitro-1-butene?
The molecular formula of 3-Methyl-3-nitro-1-butene is C5H9NO2.
What is the molecular weight of 3-Methyl-3-nitro-1-butene?
The molecular weight of 3-Methyl-3-nitro-1-butene is 115.06 g/mol.
Where can I buy 3-Methyl-3-nitro-1-butene?
You can request a quote for 3-Methyl-3-nitro-1-butene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-3-nitro-1-butene?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-3-nitro-1-butene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.