3-nitrohex-2-ene

C6H11NO2 — CID 22447

IUPAC3-nitrohex-2-ene
SMILESCC=C(CCC)[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h4H,3,5H2,1-2H3
InChIKeyCEHMJHORJSNKTM-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.97
Rot. Bonds3

About 3-nitrohex-2-ene

3-nitrohex-2-ene (PubChem CID 22447) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-nitrohex-2-ene.

Molecular Properties

Compound Name3-nitrohex-2-ene
PubChem CID22447
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-nitrohex-2-ene
SMILESCC=C(CCC)[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h4H,3,5H2,1-2H3
InChIKeyCEHMJHORJSNKTM-UHFFFAOYSA-N
XLogP1.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-nitrohex-2-ene with MolForge

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

Launch Full Analysis

Related Compounds

1-Nitrocyclohexene
CID 75713
3-Nitro-3-hexene
CID 20950
3-Nitro-3-octene
CID 6433465
4-Nonene, 5-nitro-
CID 5362749
2-Nonene, 3-nitro-
CID 6433462
(3Z)-3-nitrohex-3-ene
CID 5284432
4-Nonene, 4-nitro-
CID 6433419
2-Nonene, 2-nitro-
CID 6433420
3-Nonene, 4-nitro-
CID 6433460
4-Octene, 4-nitro-
CID 6433463
3-Octene, 4-nitro-
CID 6433464
4-Nitro-3-heptene
CID 6433468

Frequently Asked Questions

What is the IUPAC name of 3-nitrohex-2-ene?
The IUPAC name of 3-nitrohex-2-ene (CID 22447) is 3-nitrohex-2-ene.
What is the SMILES notation for 3-nitrohex-2-ene?
The canonical SMILES for 3-nitrohex-2-ene is CC=C(CCC)[N+](=O)[O-].
What is the InChIKey of 3-nitrohex-2-ene?
The InChIKey is CEHMJHORJSNKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h4H,3,5H2,1-2H3.
What are the key properties of 3-nitrohex-2-ene?
3-nitrohex-2-ene has a molecular weight of 129.16 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrohex-2-ene is sourced from PubChem (CID 22447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).