4-methyl-1-nitrocyclohexene

C7H11NO2 — CID 12858502

IUPAC4-methyl-1-nitrocyclohexene
SMILESCC1CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H11NO2/c1-6-2-4-7(5-3-6)8(9)10/h4,6H,2-3,5H2,1H3
InChIKeyAEAFHPUACYMJQW-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.97
Rot. Bonds1

About 4-methyl-1-nitrocyclohexene

4-methyl-1-nitrocyclohexene (PubChem CID 12858502) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-methyl-1-nitrocyclohexene.

Molecular Properties

Compound Name4-methyl-1-nitrocyclohexene
PubChem CID12858502
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-methyl-1-nitrocyclohexene
SMILESCC1CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H11NO2/c1-6-2-4-7(5-3-6)8(9)10/h4,6H,2-3,5H2,1H3
InChIKeyAEAFHPUACYMJQW-UHFFFAOYSA-N
XLogP1.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-nitrocyclohexene?
The IUPAC name of 4-methyl-1-nitrocyclohexene (CID 12858502) is 4-methyl-1-nitrocyclohexene.
What is the SMILES notation for 4-methyl-1-nitrocyclohexene?
The canonical SMILES for 4-methyl-1-nitrocyclohexene is CC1CC=C([N+](=O)[O-])CC1.
What is the InChIKey of 4-methyl-1-nitrocyclohexene?
The InChIKey is AEAFHPUACYMJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6-2-4-7(5-3-6)8(9)10/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-methyl-1-nitrocyclohexene?
4-methyl-1-nitrocyclohexene has a molecular weight of 141.17 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nitrocyclohexene is sourced from PubChem (CID 12858502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).