1-(2-chlorocyclohexyl)oxy-4-nitrobenzene

C12H14ClNO3 — CID 70179817

IUPAC1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OC2CCCCC2Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2
InChIKeyZWPSPZVYWQSAEF-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.52
Rot. Bonds3

About 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene

1-(2-chlorocyclohexyl)oxy-4-nitrobenzene (PubChem CID 70179817) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
PubChem CID70179817
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OC2CCCCC2Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2
InChIKeyZWPSPZVYWQSAEF-UHFFFAOYSA-N
XLogP3.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.52
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-chlorocyclohexyl)oxy-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

Related Compounds

1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N-methyl-2-(4-nitrophenoxy)cyclohexan-1-amine
CID 102634472
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
1-tert-butyl-4-(2-chlorocyclohexyl)oxybenzene
CID 140987029
(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
CID 11859471
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
4-(4-nitrophenoxy)oxane
CID 118705229
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene?
The IUPAC name of 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene (CID 70179817) is 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene.
What is the SMILES notation for 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene?
The canonical SMILES for 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene is O=[N+]([O-])c1ccc(OC2CCCCC2Cl)cc1.
What is the InChIKey of 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene?
The InChIKey is ZWPSPZVYWQSAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2.
What are the key properties of 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene?
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene has a molecular weight of 255.70 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorocyclohexyl)oxy-4-nitrobenzene is sourced from PubChem (CID 70179817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).