3-(2-bromophenyl)-3-cyanopropanoic acid

C10H8BrNO2 — CID 82298706

IUPAC3-(2-bromophenyl)-3-cyanopropanoic acid
SMILESN#CC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C10H8BrNO2/c11-9-4-2-1-3-8(9)7(6-12)5-10(13)14/h1-4,7H,5H2,(H,13,14)
InChIKeyPQCPKNIWEKKEGS-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.53
Rot. Bonds3

About 3-(2-bromophenyl)-3-cyanopropanoic acid

3-(2-bromophenyl)-3-cyanopropanoic acid (PubChem CID 82298706) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-cyanopropanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-3-cyanopropanoic acid
PubChem CID82298706
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-(2-bromophenyl)-3-cyanopropanoic acid
SMILESN#CC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C10H8BrNO2/c11-9-4-2-1-3-8(9)7(6-12)5-10(13)14/h1-4,7H,5H2,(H,13,14)
InChIKeyPQCPKNIWEKKEGS-UHFFFAOYSA-N
XLogP2.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
CID 82305003
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82135174
(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
CID 94827088
3-(2-bromophenyl)-4-oxo-4-pyridin-4-ylbutanoic acid
CID 84609696
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
3-cyano-3-(2,5-dichlorophenyl)propanoic acid
CID 82294017
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
(2S,3R)-2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 95858564

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3-cyanopropanoic acid?
The IUPAC name of 3-(2-bromophenyl)-3-cyanopropanoic acid (CID 82298706) is 3-(2-bromophenyl)-3-cyanopropanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-3-cyanopropanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-3-cyanopropanoic acid is N#CC(CC(=O)O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-3-cyanopropanoic acid?
The InChIKey is PQCPKNIWEKKEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-9-4-2-1-3-8(9)7(6-12)5-10(13)14/h1-4,7H,5H2,(H,13,14).
What are the key properties of 3-(2-bromophenyl)-3-cyanopropanoic acid?
3-(2-bromophenyl)-3-cyanopropanoic acid has a molecular weight of 254.08 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3-cyanopropanoic acid is sourced from PubChem (CID 82298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).