2-(4-bromo-2-cyanoanilino)propanoic acid

C10H9BrN2O2 — CID 82708154

IUPAC2-(4-bromo-2-cyanoanilino)propanoic acid
SMILESCC(Nc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C10H9BrN2O2/c1-6(10(14)15)13-9-3-2-8(11)4-7(9)5-12/h2-4,6,13H,1H3,(H,14,15)
InChIKeyJTYLJUVWTWAXMV-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.21
Rot. Bonds3

About 2-(4-bromo-2-cyanoanilino)propanoic acid

2-(4-bromo-2-cyanoanilino)propanoic acid (PubChem CID 82708154) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)propanoic acid
PubChem CID82708154
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name2-(4-bromo-2-cyanoanilino)propanoic acid
SMILESCC(Nc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C10H9BrN2O2/c1-6(10(14)15)13-9-3-2-8(11)4-7(9)5-12/h2-4,6,13H,1H3,(H,14,15)
InChIKeyJTYLJUVWTWAXMV-UHFFFAOYSA-N
XLogP2.21
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205
N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
5-bromo-2-(but-3-en-2-ylamino)benzonitrile
CID 114890873
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
CID 103261890
N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide
CID 82703908
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
(4-bromo-2-cyanophenyl)urea
CID 82708837

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)propanoic acid?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)propanoic acid (CID 82708154) is 2-(4-bromo-2-cyanoanilino)propanoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)propanoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)propanoic acid is CC(Nc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)propanoic acid?
The InChIKey is JTYLJUVWTWAXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-6(10(14)15)13-9-3-2-8(11)4-7(9)5-12/h2-4,6,13H,1H3,(H,14,15).
What are the key properties of 2-(4-bromo-2-cyanoanilino)propanoic acid?
2-(4-bromo-2-cyanoanilino)propanoic acid has a molecular weight of 269.10 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)propanoic acid is sourced from PubChem (CID 82708154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).