1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene

C15H20BrNO3 — CID 81166119

IUPAC1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene
SMILESCOc1cc(CC2CC(C)CCC2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20BrNO3/c1-10-3-4-15(16)12(5-10)6-11-7-13(17(18)19)9-14(8-11)20-2/h7-10,12,15H,3-6H2,1-2H3
InChIKeyOPPLMFBZDORXOX-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.35
Rot. Bonds4

About 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene

1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene (PubChem CID 81166119) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene
PubChem CID81166119
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene
SMILESCOc1cc(CC2CC(C)CCC2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20BrNO3/c1-10-3-4-15(16)12(5-10)6-11-7-13(17(18)19)9-14(8-11)20-2/h7-10,12,15H,3-6H2,1-2H3
InChIKeyOPPLMFBZDORXOX-UHFFFAOYSA-N
XLogP4.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene 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

2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
4-ethyl-2-[(3-methoxy-5-nitrophenyl)methyl]cyclohexan-1-ol
CID 81159014
2-[(3-methoxy-5-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 81154660
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine
CID 106469361
N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 115980837
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
N-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 81155477
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
CID 63471669
1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
CID 81166721
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene?
The IUPAC name of 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene (CID 81166119) is 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene?
The canonical SMILES for 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene is COc1cc(CC2CC(C)CCC2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene?
The InChIKey is OPPLMFBZDORXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-3-4-15(16)12(5-10)6-11-7-13(17(18)19)9-14(8-11)20-2/h7-10,12,15H,3-6H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene?
1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene has a molecular weight of 342.23 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene is sourced from PubChem (CID 81166119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).