2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline

C14H19ClN2O2 — CID 79828883

IUPAC2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
SMILESCC1(C)CCCCC1Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-14(2)8-4-3-5-13(14)16-12-7-6-10(17(18)19)9-11(12)15/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyYPVHVTIYBNXUOK-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.63
Rot. Bonds3

About 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline

2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline (PubChem CID 79828883) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
PubChem CID79828883
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
SMILESCC1(C)CCCCC1Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-14(2)8-4-3-5-13(14)16-12-7-6-10(17(18)19)9-11(12)15/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyYPVHVTIYBNXUOK-UHFFFAOYSA-N
XLogP4.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine
CID 79860993
6-chloro-N-(2,2-dimethylcyclohexyl)-4-nitropyridin-2-amine
CID 114070861
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
2-chloro-N-(2,2-dimethylcyclohexyl)-6-nitroaniline
CID 79870217
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881195
2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 79869946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline (CID 79828883) is 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline is CC1(C)CCCCC1Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline?
The InChIKey is YPVHVTIYBNXUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2)8-4-3-5-13(14)16-12-7-6-10(17(18)19)9-11(12)15/h6-7,9,13,16H,3-5,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline?
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline has a molecular weight of 282.77 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline is sourced from PubChem (CID 79828883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).