2-ethynylbenzoate

C9H5O2- — CID 22323782

IUPAC2-ethynylbenzoate
SMILESC#Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)/p-1
InChIKeyIOSGANIYBODQTB-UHFFFAOYSA-M
MW145.14 g/mol
LogP0.03
Rot. Bonds1

About 2-ethynylbenzoate

2-ethynylbenzoate (PubChem CID 22323782) has the molecular formula C9H5O2- and a molecular weight of 145.14 g/mol. Its IUPAC name is 2-ethynylbenzoate.

Molecular Properties

Compound Name2-ethynylbenzoate
PubChem CID22323782
Molecular FormulaC9H5O2-
Molecular Weight145.14 g/mol
Exact Mass145.03
IUPAC Name2-ethynylbenzoate
SMILESC#Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)/p-1
InChIKeyIOSGANIYBODQTB-UHFFFAOYSA-M
XLogP0.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethynylbenzenecarbothioic S-acid
CID 172841232
2-cyanobenzoate
CID 6995029
tris(2-cyanobenzoate);indium(3+)
CID 22604626
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disilver;phthalate
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trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
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disodium;hydron;phthalate
CID 23089010
bis(lead(2+));phthalate;dihydroxide
CID 102446618
strontium;barium(2+);phthalate;zirconium(4+)
CID 174634619

Frequently Asked Questions

What is the IUPAC name of 2-ethynylbenzoate?
The IUPAC name of 2-ethynylbenzoate (CID 22323782) is 2-ethynylbenzoate.
What is the SMILES notation for 2-ethynylbenzoate?
The canonical SMILES for 2-ethynylbenzoate is C#Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-ethynylbenzoate?
The InChIKey is IOSGANIYBODQTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)/p-1.
What are the key properties of 2-ethynylbenzoate?
2-ethynylbenzoate has a molecular weight of 145.14 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylbenzoate is sourced from PubChem (CID 22323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).