4-ethynyl-2-benzofuran-1,3-dione

C10H4O3 — CID 45117214

IUPAC4-ethynyl-2-benzofuran-1,3-dione
SMILESC#Cc1cccc2c1C(=O)OC2=O
InChIInChI=1S/C10H4O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h1,3-5H
InChIKeyVCJUSEFXUWAMHH-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.98
Rot. Bonds

About 4-ethynyl-2-benzofuran-1,3-dione

4-ethynyl-2-benzofuran-1,3-dione (PubChem CID 45117214) has the molecular formula C10H4O3 and a molecular weight of 172.14 g/mol. Its IUPAC name is 4-ethynyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-ethynyl-2-benzofuran-1,3-dione
PubChem CID45117214
Molecular FormulaC10H4O3
Molecular Weight172.14 g/mol
Exact Mass172.02
IUPAC Name4-ethynyl-2-benzofuran-1,3-dione
SMILESC#Cc1cccc2c1C(=O)OC2=O
InChIInChI=1S/C10H4O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h1,3-5H
InChIKeyVCJUSEFXUWAMHH-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Butylphthalide
CID 61361
Phthalic Anhydride
CID 6811
Diallyl phthalate
CID 8560
Trimellitic anhydride
CID 11089
Phthalide
CID 6885
Butylidenephthalide
CID 5352899
4-Methylphthalic anhydride
CID 88069
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
Propylidenephthalide
CID 28500
3-Propylidene-1(3H)-isobenzofuranone
CID 6259976
3-Phenylphthalide
CID 95365
1(3H)-Isobenzofuranone, 3-butylidene-
CID 62368

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-benzofuran-1,3-dione?
The IUPAC name of 4-ethynyl-2-benzofuran-1,3-dione (CID 45117214) is 4-ethynyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-ethynyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4-ethynyl-2-benzofuran-1,3-dione is C#Cc1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-ethynyl-2-benzofuran-1,3-dione?
The InChIKey is VCJUSEFXUWAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h1,3-5H.
What are the key properties of 4-ethynyl-2-benzofuran-1,3-dione?
4-ethynyl-2-benzofuran-1,3-dione has a molecular weight of 172.14 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 45117214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).