3,4-dichloro-2-ethenylbenzoic acid

C9H6Cl2O2 — CID 54092126

IUPAC3,4-dichloro-2-ethenylbenzoic acid
SMILESC=Cc1c(C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2O2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h2-4H,1H2,(H,12,13)
InChIKeyMUPBTWPULGTHSO-UHFFFAOYSA-N
MW217.05 g/mol
LogP3.33
Rot. Bonds2

About 3,4-dichloro-2-ethenylbenzoic acid

3,4-dichloro-2-ethenylbenzoic acid (PubChem CID 54092126) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3,4-dichloro-2-ethenylbenzoic acid.

Molecular Properties

Compound Name3,4-dichloro-2-ethenylbenzoic acid
PubChem CID54092126
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name3,4-dichloro-2-ethenylbenzoic acid
SMILESC=Cc1c(C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2O2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h2-4H,1H2,(H,12,13)
InChIKeyMUPBTWPULGTHSO-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,4-dichloro-2-ethenylbenzoic 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

2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
2-ethenyl-3,4-dihydroxybenzoic acid
CID 176903031
4-chloro-3-hydroxy-2-prop-2-enylbenzoic acid
CID 141207283
3-bromo-2-ethenylbenzoic acid
CID 141075495
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 53326487
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
3-bromo-4-chloro-2-hydroxybenzoic acid
CID 131396911
5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 53323912
5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 75967000
2,4-dichloro-3-propylbenzoic acid
CID 67726803

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-ethenylbenzoic acid?
The IUPAC name of 3,4-dichloro-2-ethenylbenzoic acid (CID 54092126) is 3,4-dichloro-2-ethenylbenzoic acid.
What is the SMILES notation for 3,4-dichloro-2-ethenylbenzoic acid?
The canonical SMILES for 3,4-dichloro-2-ethenylbenzoic acid is C=Cc1c(C(=O)O)ccc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-2-ethenylbenzoic acid?
The InChIKey is MUPBTWPULGTHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h2-4H,1H2,(H,12,13).
What are the key properties of 3,4-dichloro-2-ethenylbenzoic acid?
3,4-dichloro-2-ethenylbenzoic acid has a molecular weight of 217.05 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-ethenylbenzoic acid is sourced from PubChem (CID 54092126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).