3-ethynylbenzoic acid

C9H6O2 — CID 15897047

IUPAC3-ethynylbenzoic acid
SMILESC#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
InChIKeyPHPIMLZTBYCDSX-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.37
Rot. Bonds1

About 3-ethynylbenzoic acid

3-ethynylbenzoic acid (PubChem CID 15897047) has the molecular formula C9H6O2 and a molecular weight of 146.14 g/mol. Its IUPAC name is 3-ethynylbenzoic acid.

Molecular Properties

Compound Name3-ethynylbenzoic acid
PubChem CID15897047
Molecular FormulaC9H6O2
Molecular Weight146.14 g/mol
Exact Mass146.04
IUPAC Name3-ethynylbenzoic acid
SMILESC#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
InChIKeyPHPIMLZTBYCDSX-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175726263
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Frequently Asked Questions

What is the IUPAC name of 3-ethynylbenzoic acid?
The IUPAC name of 3-ethynylbenzoic acid (CID 15897047) is 3-ethynylbenzoic acid.
What is the SMILES notation for 3-ethynylbenzoic acid?
The canonical SMILES for 3-ethynylbenzoic acid is C#Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-ethynylbenzoic acid?
The InChIKey is PHPIMLZTBYCDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11).
What are the key properties of 3-ethynylbenzoic acid?
3-ethynylbenzoic acid has a molecular weight of 146.14 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylbenzoic acid is sourced from PubChem (CID 15897047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).