6-methyl-4-(nitromethyl)hept-1-ene

C9H17NO2 — CID 11182890

IUPAC6-methyl-4-(nitromethyl)hept-1-ene
SMILESC=CCC(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C9H17NO2/c1-4-5-9(6-8(2)3)7-10(11)12/h4,8-9H,1,5-7H2,2-3H3
InChIKeyIQLZMNYYDXJPLO-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.50
Rot. Bonds6

About 6-methyl-4-(nitromethyl)hept-1-ene

6-methyl-4-(nitromethyl)hept-1-ene (PubChem CID 11182890) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 6-methyl-4-(nitromethyl)hept-1-ene.

Molecular Properties

Compound Name6-methyl-4-(nitromethyl)hept-1-ene
PubChem CID11182890
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name6-methyl-4-(nitromethyl)hept-1-ene
SMILESC=CCC(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C9H17NO2/c1-4-5-9(6-8(2)3)7-10(11)12/h4,8-9H,1,5-7H2,2-3H3
InChIKeyIQLZMNYYDXJPLO-UHFFFAOYSA-N
XLogP2.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methyl-4-(nitromethyl)hept-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(nitromethyl)hept-1-ene?
The IUPAC name of 6-methyl-4-(nitromethyl)hept-1-ene (CID 11182890) is 6-methyl-4-(nitromethyl)hept-1-ene.
What is the SMILES notation for 6-methyl-4-(nitromethyl)hept-1-ene?
The canonical SMILES for 6-methyl-4-(nitromethyl)hept-1-ene is C=CCC(CC(C)C)C[N+](=O)[O-].
What is the InChIKey of 6-methyl-4-(nitromethyl)hept-1-ene?
The InChIKey is IQLZMNYYDXJPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-9(6-8(2)3)7-10(11)12/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 6-methyl-4-(nitromethyl)hept-1-ene?
6-methyl-4-(nitromethyl)hept-1-ene has a molecular weight of 171.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(nitromethyl)hept-1-ene is sourced from PubChem (CID 11182890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).