3-(5-chloro-2-methylphenyl)prop-2-enoic acid

C10H9ClO2 — CID 54186583

IUPAC3-(5-chloro-2-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C10H9ClO2/c1-7-2-4-9(11)6-8(7)3-5-10(12)13/h2-6H,1H3,(H,12,13)
InChIKeyPFNCEMJNODLHER-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.75
Rot. Bonds2

About 3-(5-chloro-2-methylphenyl)prop-2-enoic acid

3-(5-chloro-2-methylphenyl)prop-2-enoic acid (PubChem CID 54186583) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)prop-2-enoic acid
PubChem CID54186583
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-(5-chloro-2-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C10H9ClO2/c1-7-2-4-9(11)6-8(7)3-5-10(12)13/h2-6H,1H3,(H,12,13)
InChIKeyPFNCEMJNODLHER-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.75
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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Related Compounds

(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988869
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-chloro-2-methylphenyl)prop-2-enoic acid (CID 54186583) is 3-(5-chloro-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)prop-2-enoic acid is Cc1ccc(Cl)cc1C=CC(=O)O.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)prop-2-enoic acid?
The InChIKey is PFNCEMJNODLHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7-2-4-9(11)6-8(7)3-5-10(12)13/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(5-chloro-2-methylphenyl)prop-2-enoic acid?
3-(5-chloro-2-methylphenyl)prop-2-enoic acid has a molecular weight of 196.63 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 54186583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).