4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline

C12H15ClN2O2S — CID 103703976

IUPAC4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
SMILESCSC1CCCC1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2S/c1-18-12-4-2-3-10(12)14-9-6-5-8(13)7-11(9)15(16)17/h5-7,10,12,14H,2-4H2,1H3
InChIKeyZCCJIBGHGGTXAW-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline

4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline (PubChem CID 103703976) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
PubChem CID103703976
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
SMILESCSC1CCCC1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2S/c1-18-12-4-2-3-10(12)14-9-6-5-8(13)7-11(9)15(16)17/h5-7,10,12,14H,2-4H2,1H3
InChIKeyZCCJIBGHGGTXAW-UHFFFAOYSA-N
XLogP3.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.94
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

4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
CID 114121297
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
CID 114123762
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 112770341
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
6-hydrazinyl-N-(2-methylsulfanylcyclopentyl)-3-nitropyridin-2-amine
CID 114122174
4-methyl-N-(2-methylsulfanylcyclohexyl)-5-nitropyridin-2-amine
CID 103718501
3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
CID 114121837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline?
The IUPAC name of 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline (CID 103703976) is 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline is CSC1CCCC1Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline?
The InChIKey is ZCCJIBGHGGTXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-18-12-4-2-3-10(12)14-9-6-5-8(13)7-11(9)15(16)17/h5-7,10,12,14H,2-4H2,1H3.
What are the key properties of 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline?
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline has a molecular weight of 286.78 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline is sourced from PubChem (CID 103703976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).