3-(3,4-dichlorophenyl)prop-2-enoic acid

C9H6Cl2O2 — CID 14548

IUPAC3-(3,4-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
InChIKeyRRLUFPHCTSFKNR-UHFFFAOYSA-N
MW217.05 g/mol
LogP3.09
Rot. Bonds2

About 3-(3,4-dichlorophenyl)prop-2-enoic acid

3-(3,4-dichlorophenyl)prop-2-enoic acid (PubChem CID 14548) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)prop-2-enoic acid
PubChem CID14548
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name3-(3,4-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
InChIKeyRRLUFPHCTSFKNR-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)prop-2-enoic acid (CID 14548) is 3-(3,4-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)prop-2-enoic acid?
The InChIKey is RRLUFPHCTSFKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13).
What are the key properties of 3-(3,4-dichlorophenyl)prop-2-enoic acid?
3-(3,4-dichlorophenyl)prop-2-enoic acid has a molecular weight of 217.05 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 14548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).