2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid

C10H9ClO3 — CID 72770501

IUPAC2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccccc1Cl
InChIInChI=1S/C10H9ClO3/c1-6(10(13)14)9(12)7-4-2-3-5-8(7)11/h2-5,9,12H,1H2,(H,13,14)
InChIKeyJKIHSXJGFVVRFE-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.01
Rot. Bonds3

About 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid

2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid (PubChem CID 72770501) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid
PubChem CID72770501
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccccc1Cl
InChIInChI=1S/C10H9ClO3/c1-6(10(13)14)9(12)7-4-2-3-5-8(7)11/h2-5,9,12H,1H2,(H,13,14)
InChIKeyJKIHSXJGFVVRFE-UHFFFAOYSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid (CID 72770501) is 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid?
The InChIKey is JKIHSXJGFVVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(10(13)14)9(12)7-4-2-3-5-8(7)11/h2-5,9,12H,1H2,(H,13,14).
What are the key properties of 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid?
2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoic acid is sourced from PubChem (CID 72770501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).