3-(2-bromo-4-cyanoanilino)hexanoic acid

C13H15BrN2O2 — CID 82798127

IUPAC3-(2-bromo-4-cyanoanilino)hexanoic acid
SMILESCCCC(CC(=O)O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-2-3-10(7-13(17)18)16-12-5-4-9(8-15)6-11(12)14/h4-6,10,16H,2-3,7H2,1H3,(H,17,18)
InChIKeyFTQMSRJISQMVJO-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.38
Rot. Bonds6

About 3-(2-bromo-4-cyanoanilino)hexanoic acid

3-(2-bromo-4-cyanoanilino)hexanoic acid (PubChem CID 82798127) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-(2-bromo-4-cyanoanilino)hexanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-cyanoanilino)hexanoic acid
PubChem CID82798127
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-(2-bromo-4-cyanoanilino)hexanoic acid
SMILESCCCC(CC(=O)O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-2-3-10(7-13(17)18)16-12-5-4-9(8-15)6-11(12)14/h4-6,10,16H,2-3,7H2,1H3,(H,17,18)
InChIKeyFTQMSRJISQMVJO-UHFFFAOYSA-N
XLogP3.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
methyl 2-(2-bromo-4-cyanoanilino)hexanoate
CID 114001969
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
3-bromo-4-(propylamino)benzonitrile
CID 43722910

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-cyanoanilino)hexanoic acid?
The IUPAC name of 3-(2-bromo-4-cyanoanilino)hexanoic acid (CID 82798127) is 3-(2-bromo-4-cyanoanilino)hexanoic acid.
What is the SMILES notation for 3-(2-bromo-4-cyanoanilino)hexanoic acid?
The canonical SMILES for 3-(2-bromo-4-cyanoanilino)hexanoic acid is CCCC(CC(=O)O)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-(2-bromo-4-cyanoanilino)hexanoic acid?
The InChIKey is FTQMSRJISQMVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-3-10(7-13(17)18)16-12-5-4-9(8-15)6-11(12)14/h4-6,10,16H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 3-(2-bromo-4-cyanoanilino)hexanoic acid?
3-(2-bromo-4-cyanoanilino)hexanoic acid has a molecular weight of 311.18 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-cyanoanilino)hexanoic acid is sourced from PubChem (CID 82798127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).