2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile

C13H14BrClN2 — CID 103478909

IUPAC2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Nc1cccc(Cl)c1Br
InChIInChI=1S/C13H14BrClN2/c14-13-10(15)5-3-7-12(13)17-11-6-2-1-4-9(11)8-16/h3,5,7,9,11,17H,1-2,4,6H2
InChIKeyGLQYKKKHTAMMFQ-UHFFFAOYSA-N
MW313.63 g/mol
LogP4.60
Rot. Bonds2

About 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile

2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile (PubChem CID 103478909) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile
PubChem CID103478909
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC Name2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Nc1cccc(Cl)c1Br
InChIInChI=1S/C13H14BrClN2/c14-13-10(15)5-3-7-12(13)17-11-6-2-1-4-9(11)8-16/h3,5,7,9,11,17H,1-2,4,6H2
InChIKeyGLQYKKKHTAMMFQ-UHFFFAOYSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-3-chloroanilino)cyclopentane-1-carbonitrile
CID 103479056
2-(2-chloroanilino)cyclopentane-1-carbonitrile
CID 62741656
2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile
CID 66253476
2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline
CID 103478310
2-(4-bromo-2-chloroanilino)cyclopentane-1-carbonitrile
CID 62743205
2-(2,4-dichloroanilino)cyclohexane-1-carbonitrile
CID 62742203
2-(2-methylanilino)cycloheptane-1-carbonitrile
CID 62743701
2-(2-chloro-4-iodoanilino)cyclohexane-1-carbonitrile
CID 107606392
2-(3-chloroanilino)cycloheptane-1-carbonitrile
CID 62743508
2-bromo-3-chloro-N-(2-methylsulfonylcyclopentyl)aniline
CID 103478396
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-bromo-3-chloro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 103478265

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile (CID 103478909) is 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile is N#CC1CCCCC1Nc1cccc(Cl)c1Br.
What is the InChIKey of 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile?
The InChIKey is GLQYKKKHTAMMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2/c14-13-10(15)5-3-7-12(13)17-11-6-2-1-4-9(11)8-16/h3,5,7,9,11,17H,1-2,4,6H2.
What are the key properties of 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile?
2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile has a molecular weight of 313.63 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-chloroanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 103478909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).