3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile

C13H8N2O2 — CID 45490254

IUPAC3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile
SMILESCC(=O)c1c(C)oc2cc(C#N)c(C#N)cc12
InChIInChI=1S/C13H8N2O2/c1-7(16)13-8(2)17-12-4-10(6-15)9(5-14)3-11(12)13/h3-4H,1-2H3
InChIKeyUCHKJRCRMABNHF-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.69
Rot. Bonds1

About 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile

3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile (PubChem CID 45490254) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile
PubChem CID45490254
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile
SMILESCC(=O)c1c(C)oc2cc(C#N)c(C#N)cc12
InChIInChI=1S/C13H8N2O2/c1-7(16)13-8(2)17-12-4-10(6-15)9(5-14)3-11(12)13/h3-4H,1-2H3
InChIKeyUCHKJRCRMABNHF-UHFFFAOYSA-N
XLogP2.69
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile?
The IUPAC name of 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile (CID 45490254) is 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile.
What is the SMILES notation for 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile?
The canonical SMILES for 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile is CC(=O)c1c(C)oc2cc(C#N)c(C#N)cc12.
What is the InChIKey of 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile?
The InChIKey is UCHKJRCRMABNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c1-7(16)13-8(2)17-12-4-10(6-15)9(5-14)3-11(12)13/h3-4H,1-2H3.
What are the key properties of 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile?
3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile has a molecular weight of 224.22 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-1-benzofuran-5,6-dicarbonitrile is sourced from PubChem (CID 45490254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).