3-cyano-3-(2,5-dichlorophenyl)propanoic acid

C10H7Cl2NO2 — CID 82294017

IUPAC3-cyano-3-(2,5-dichlorophenyl)propanoic acid
SMILESN#CC(CC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H7Cl2NO2/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15/h1-2,4,6H,3H2,(H,14,15)
InChIKeyZVZXQQZUZZWMKL-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.08
Rot. Bonds3

About 3-cyano-3-(2,5-dichlorophenyl)propanoic acid

3-cyano-3-(2,5-dichlorophenyl)propanoic acid (PubChem CID 82294017) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is 3-cyano-3-(2,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-cyano-3-(2,5-dichlorophenyl)propanoic acid
PubChem CID82294017
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name3-cyano-3-(2,5-dichlorophenyl)propanoic acid
SMILESN#CC(CC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H7Cl2NO2/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15/h1-2,4,6H,3H2,(H,14,15)
InChIKeyZVZXQQZUZZWMKL-UHFFFAOYSA-N
XLogP3.08
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyano-3-(2,5-dichlorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
3-cyano-3-(3,5-dichlorophenyl)propanoic acid
CID 82294018
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
CID 82305003
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
2-(5-chloro-2-fluorophenyl)butanedioic acid
CID 165450975
(2R)-2-amino-2-(2,5-dichlorophenyl)acetic acid;hydrochloride
CID 162344521
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(2,5-dichlorophenyl)propanoic acid?
The IUPAC name of 3-cyano-3-(2,5-dichlorophenyl)propanoic acid (CID 82294017) is 3-cyano-3-(2,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-cyano-3-(2,5-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-cyano-3-(2,5-dichlorophenyl)propanoic acid is N#CC(CC(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-cyano-3-(2,5-dichlorophenyl)propanoic acid?
The InChIKey is ZVZXQQZUZZWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15/h1-2,4,6H,3H2,(H,14,15).
What are the key properties of 3-cyano-3-(2,5-dichlorophenyl)propanoic acid?
3-cyano-3-(2,5-dichlorophenyl)propanoic acid has a molecular weight of 244.08 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(2,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 82294017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).