2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline

C13H17ClN2O3 — CID 103826236

IUPAC2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
SMILESCOC1CCCC(Nc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H17ClN2O3/c1-19-11-4-2-3-9(7-11)15-13-6-5-10(16(17)18)8-12(13)14/h5-6,8-9,11,15H,2-4,7H2,1H3
InChIKeyXEUDFSVRJNPMMW-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.62
Rot. Bonds4

About 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline

2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline (PubChem CID 103826236) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
PubChem CID103826236
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
SMILESCOC1CCCC(Nc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H17ClN2O3/c1-19-11-4-2-3-9(7-11)15-13-6-5-10(16(17)18)8-12(13)14/h5-6,8-9,11,15H,2-4,7H2,1H3
InChIKeyXEUDFSVRJNPMMW-UHFFFAOYSA-N
XLogP3.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
N-(3-methoxycyclohexyl)-3-methyl-5-nitropyridin-2-amine
CID 133399425
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230646
N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 106872073
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline (CID 103826236) is 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline is COC1CCCC(Nc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline?
The InChIKey is XEUDFSVRJNPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-19-11-4-2-3-9(7-11)15-13-6-5-10(16(17)18)8-12(13)14/h5-6,8-9,11,15H,2-4,7H2,1H3.
What are the key properties of 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline?
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline has a molecular weight of 284.74 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline is sourced from PubChem (CID 103826236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).