3-cyano-3-(3,4-dichlorophenyl)propanoic acid

C10H7Cl2NO2 — CID 11064617

IUPAC3-cyano-3-(3,4-dichlorophenyl)propanoic acid
SMILESN#CC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO2/c11-8-2-1-6(3-9(8)12)7(5-13)4-10(14)15/h1-3,7H,4H2,(H,14,15)
InChIKeyUZSGNCYEUGJVLO-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.08
Rot. Bonds3

About 3-cyano-3-(3,4-dichlorophenyl)propanoic acid

3-cyano-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 11064617) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is 3-cyano-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-cyano-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID11064617
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name3-cyano-3-(3,4-dichlorophenyl)propanoic acid
SMILESN#CC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO2/c11-8-2-1-6(3-9(8)12)7(5-13)4-10(14)15/h1-3,7H,4H2,(H,14,15)
InChIKeyUZSGNCYEUGJVLO-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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)propanoic acid (CID 11064617) is 3-cyano-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-cyano-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-cyano-3-(3,4-dichlorophenyl)propanoic acid is N#CC(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is UZSGNCYEUGJVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c11-8-2-1-6(3-9(8)12)7(5-13)4-10(14)15/h1-3,7H,4H2,(H,14,15).
What are the key properties of 3-cyano-3-(3,4-dichlorophenyl)propanoic acid?
3-cyano-3-(3,4-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-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 11064617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).