3-oxo-1H-2-benzofuran-5,6-dicarbonitrile

C10H4N2O2 — CID 13235066

IUPAC3-oxo-1H-2-benzofuran-5,6-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)C(=O)OC2
InChIInChI=1S/C10H4N2O2/c11-3-6-1-8-5-14-10(13)9(8)2-7(6)4-12/h1-2H,5H2
InChIKeyBYBIBGHPQLJKHW-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.10
Rot. Bonds

About 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile

3-oxo-1H-2-benzofuran-5,6-dicarbonitrile (PubChem CID 13235066) has the molecular formula C10H4N2O2 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-oxo-1H-2-benzofuran-5,6-dicarbonitrile
PubChem CID13235066
Molecular FormulaC10H4N2O2
Molecular Weight184.15 g/mol
Exact Mass184.03
IUPAC Name3-oxo-1H-2-benzofuran-5,6-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)C(=O)OC2
InChIInChI=1S/C10H4N2O2/c11-3-6-1-8-5-14-10(13)9(8)2-7(6)4-12/h1-2H,5H2
InChIKeyBYBIBGHPQLJKHW-UHFFFAOYSA-N
XLogP1.10
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile?
The IUPAC name of 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile (CID 13235066) is 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile.
What is the SMILES notation for 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile?
The canonical SMILES for 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile is N#Cc1cc2c(cc1C#N)C(=O)OC2.
What is the InChIKey of 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile?
The InChIKey is BYBIBGHPQLJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2O2/c11-3-6-1-8-5-14-10(13)9(8)2-7(6)4-12/h1-2H,5H2.
What are the key properties of 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile?
3-oxo-1H-2-benzofuran-5,6-dicarbonitrile has a molecular weight of 184.15 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-2-benzofuran-5,6-dicarbonitrile is sourced from PubChem (CID 13235066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).