1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene

C14H16ClNO2 — CID 15783912

IUPAC1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene
SMILESCC1=C(C)C[C@H]([N+](=O)[O-])[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO2/c1-9-7-13(11-3-5-12(15)6-4-11)14(16(17)18)8-10(9)2/h3-6,13-14H,7-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyZYCKELPHVZGGMH-KGLIPLIRSA-N
MW265.74 g/mol
LogP4.20
Rot. Bonds2

About 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene

1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene (PubChem CID 15783912) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene
PubChem CID15783912
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene
SMILESCC1=C(C)C[C@H]([N+](=O)[O-])[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO2/c1-9-7-13(11-3-5-12(15)6-4-11)14(16(17)18)8-10(9)2/h3-6,13-14H,7-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyZYCKELPHVZGGMH-KGLIPLIRSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.20
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-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene 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-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene?
The IUPAC name of 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene (CID 15783912) is 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene?
The canonical SMILES for 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene is CC1=C(C)C[C@H]([N+](=O)[O-])[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene?
The InChIKey is ZYCKELPHVZGGMH-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-9-7-13(11-3-5-12(15)6-4-11)14(16(17)18)8-10(9)2/h3-6,13-14H,7-8H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene?
1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene has a molecular weight of 265.74 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene is sourced from PubChem (CID 15783912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).