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

C10H7Cl2NO2 — CID 82294018

IUPAC3-cyano-3-(3,5-dichlorophenyl)propanoic acid
SMILESN#CC(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H7Cl2NO2/c11-8-1-6(2-9(12)4-8)7(5-13)3-10(14)15/h1-2,4,7H,3H2,(H,14,15)
InChIKeyOVMSFGLNEYSFNC-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.08
Rot. Bonds3

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

3-cyano-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 82294018) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is 3-cyano-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-cyano-3-(3,5-dichlorophenyl)propanoic acid
PubChem CID82294018
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name3-cyano-3-(3,5-dichlorophenyl)propanoic acid
SMILESN#CC(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H7Cl2NO2/c11-8-1-6(2-9(12)4-8)7(5-13)3-10(14)15/h1-2,4,7H,3H2,(H,14,15)
InChIKeyOVMSFGLNEYSFNC-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-(3,5-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

3-(3,5-dichlorophenyl)pentanedioic acid
CID 10678120
3-cyano-3-(2,5-dichlorophenyl)propanoic acid
CID 82294017
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
CID 94827088
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
CID 170872427
3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
CID 159488647
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(3,5-dichlorophenyl)propanoic acid?
The IUPAC name of 3-cyano-3-(3,5-dichlorophenyl)propanoic acid (CID 82294018) is 3-cyano-3-(3,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-cyano-3-(3,5-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-cyano-3-(3,5-dichlorophenyl)propanoic acid is N#CC(CC(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,5-dichlorophenyl)propanoic acid?
The InChIKey is OVMSFGLNEYSFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c11-8-1-6(2-9(12)4-8)7(5-13)3-10(14)15/h1-2,4,7H,3H2,(H,14,15).
What are the key properties of 3-cyano-3-(3,5-dichlorophenyl)propanoic acid?
3-cyano-3-(3,5-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-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 82294018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).