3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline

C13H17ClN2O2S — CID 114123762

IUPAC3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
SMILESCSC1CCCCC1Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h4-5,7,10,12,15H,2-3,6,8H2,1H3
InChIKeyXUZDGLIKOFKNBO-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.33
Rot. Bonds4

About 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline

3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline (PubChem CID 114123762) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
PubChem CID114123762
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
SMILESCSC1CCCCC1Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h4-5,7,10,12,15H,2-3,6,8H2,1H3
InChIKeyXUZDGLIKOFKNBO-UHFFFAOYSA-N
XLogP4.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.33
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-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile
CID 114121558
N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
CID 93454050
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
2-methyl-3-N-(2-methylsulfanylcyclohexyl)benzene-1,3-diamine
CID 114122381
1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
CID 114121297
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline (CID 114123762) is 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline is CSC1CCCCC1Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline?
The InChIKey is XUZDGLIKOFKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h4-5,7,10,12,15H,2-3,6,8H2,1H3.
What are the key properties of 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline?
3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline has a molecular weight of 300.81 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 114123762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).