3-chloro-4-prop-2-enoxybenzoic acid

C10H9ClO3 — CID 11769816

IUPAC3-chloro-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h2-4,6H,1,5H2,(H,12,13)
InChIKeyHTGLHHTUDXADCW-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.60
Rot. Bonds4

About 3-chloro-4-prop-2-enoxybenzoic acid

3-chloro-4-prop-2-enoxybenzoic acid (PubChem CID 11769816) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 3-chloro-4-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-prop-2-enoxybenzoic acid
PubChem CID11769816
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name3-chloro-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h2-4,6H,1,5H2,(H,12,13)
InChIKeyHTGLHHTUDXADCW-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-prop-2-enoxybenzoic acid?
The IUPAC name of 3-chloro-4-prop-2-enoxybenzoic acid (CID 11769816) is 3-chloro-4-prop-2-enoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-prop-2-enoxybenzoic acid?
The canonical SMILES for 3-chloro-4-prop-2-enoxybenzoic acid is C=CCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-prop-2-enoxybenzoic acid?
The InChIKey is HTGLHHTUDXADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h2-4,6H,1,5H2,(H,12,13).
What are the key properties of 3-chloro-4-prop-2-enoxybenzoic acid?
3-chloro-4-prop-2-enoxybenzoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-prop-2-enoxybenzoic acid is sourced from PubChem (CID 11769816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).