2-(5-bromo-2-cyanoanilino)hexanoic acid

C13H15BrN2O2 — CID 114900891

IUPAC2-(5-bromo-2-cyanoanilino)hexanoic acid
SMILESCCCCC(Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-2-3-4-11(13(17)18)16-12-7-10(14)6-5-9(12)8-15/h5-7,11,16H,2-4H2,1H3,(H,17,18)
InChIKeyKNXJEZDVXMOHKO-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.38
Rot. Bonds6

About 2-(5-bromo-2-cyanoanilino)hexanoic acid

2-(5-bromo-2-cyanoanilino)hexanoic acid (PubChem CID 114900891) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)hexanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)hexanoic acid
PubChem CID114900891
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-(5-bromo-2-cyanoanilino)hexanoic acid
SMILESCCCCC(Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-2-3-4-11(13(17)18)16-12-7-10(14)6-5-9(12)8-15/h5-7,11,16H,2-4H2,1H3,(H,17,18)
InChIKeyKNXJEZDVXMOHKO-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

4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
6-amino-N-(5-bromo-2-cyanophenyl)-2-methylheptanamide
CID 107798147
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)hexanoic acid?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)hexanoic acid (CID 114900891) is 2-(5-bromo-2-cyanoanilino)hexanoic acid.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)hexanoic acid?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)hexanoic acid is CCCCC(Nc1cc(Br)ccc1C#N)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)hexanoic acid?
The InChIKey is KNXJEZDVXMOHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-3-4-11(13(17)18)16-12-7-10(14)6-5-9(12)8-15/h5-7,11,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-(5-bromo-2-cyanoanilino)hexanoic acid?
2-(5-bromo-2-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 2-(5-bromo-2-cyanoanilino)hexanoic acid is sourced from PubChem (CID 114900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).