2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline

C13H17BrN2O2S — CID 103703273

IUPAC2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
SMILESCSC1CCCC(Nc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H17BrN2O2S/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
InChIKeyUPKSRKIZJJNBFN-UHFFFAOYSA-N
MW345.26 g/mol
LogP4.44
Rot. Bonds4

About 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline

2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline (PubChem CID 103703273) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
PubChem CID103703273
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
SMILESCSC1CCCC(Nc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H17BrN2O2S/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
InChIKeyUPKSRKIZJJNBFN-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 54.44
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-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline (CID 103703273) is 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline is CSC1CCCC(Nc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
The InChIKey is UPKSRKIZJJNBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/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-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline has a molecular weight of 345.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline is sourced from PubChem (CID 103703273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).