1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene

C14H17NO2 — CID 54399752

IUPAC1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
SMILESC=C1CCCCC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO2/c1-11-4-2-3-5-13(11)10-12-6-8-14(9-7-12)15(16)17/h6-9,13H,1-5,10H2
InChIKeyVMOIVPRLXDSQKR-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.88
Rot. Bonds3

About 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene

1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene (PubChem CID 54399752) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
PubChem CID54399752
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
SMILESC=C1CCCCC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO2/c1-11-4-2-3-5-13(11)10-12-6-8-14(9-7-12)15(16)17/h6-9,13H,1-5,10H2
InChIKeyVMOIVPRLXDSQKR-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.88
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 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene 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 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene (CID 54399752) is 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene is C=C1CCCCC1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene?
The InChIKey is VMOIVPRLXDSQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-4-2-3-5-13(11)10-12-6-8-14(9-7-12)15(16)17/h6-9,13H,1-5,10H2.
What are the key properties of 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene?
1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene has a molecular weight of 231.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 54399752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).