1,3-dioxo-2-benzofuran-5-carbonitrile

C9H3NO3 — CID 54322002

IUPAC1,3-dioxo-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H3NO3/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h1-3H
InChIKeySSIAWKCIGHUTBW-UHFFFAOYSA-N
MW173.13 g/mol
LogP0.87
Rot. Bonds

About 1,3-dioxo-2-benzofuran-5-carbonitrile

1,3-dioxo-2-benzofuran-5-carbonitrile (PubChem CID 54322002) has the molecular formula C9H3NO3 and a molecular weight of 173.13 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carbonitrile
PubChem CID54322002
Molecular FormulaC9H3NO3
Molecular Weight173.13 g/mol
Exact Mass173.01
IUPAC Name1,3-dioxo-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H3NO3/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h1-3H
InChIKeySSIAWKCIGHUTBW-UHFFFAOYSA-N
XLogP0.87
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carbonitrile?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carbonitrile (CID 54322002) is 1,3-dioxo-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carbonitrile?
The InChIKey is SSIAWKCIGHUTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3NO3/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h1-3H.
What are the key properties of 1,3-dioxo-2-benzofuran-5-carbonitrile?
1,3-dioxo-2-benzofuran-5-carbonitrile has a molecular weight of 173.13 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 54322002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).