2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline

C13H17ClN2O2 — CID 80706096

IUPAC2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
SMILESCC1(C)CCC(Nc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H17ClN2O2/c1-13(2)6-5-9(8-13)15-12-4-3-10(16(17)18)7-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyQNAHTKXZCGUOIL-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.24
Rot. Bonds3

About 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline

2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline (PubChem CID 80706096) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
PubChem CID80706096
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
SMILESCC1(C)CCC(Nc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H17ClN2O2/c1-13(2)6-5-9(8-13)15-12-4-3-10(16(17)18)7-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyQNAHTKXZCGUOIL-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.24
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

2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230646
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 114542074
N-(2-chloro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 82727218

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline (CID 80706096) is 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline is CC1(C)CCC(Nc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline?
The InChIKey is QNAHTKXZCGUOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2)6-5-9(8-13)15-12-4-3-10(16(17)18)7-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline?
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline has a molecular weight of 268.74 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline is sourced from PubChem (CID 80706096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).