4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile

C10H7NO2 — CID 122620206

IUPAC4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
SMILESCc1c(C#N)ccc2c1COC2=O
InChIInChI=1S/C10H7NO2/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-3H,5H2,1H3
InChIKeySDSQVHXADDPJMS-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.54
Rot. Bonds

About 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile

4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile (PubChem CID 122620206) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
PubChem CID122620206
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
SMILESCc1c(C#N)ccc2c1COC2=O
InChIInChI=1S/C10H7NO2/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-3H,5H2,1H3
InChIKeySDSQVHXADDPJMS-UHFFFAOYSA-N
XLogP1.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile (CID 122620206) is 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile is Cc1c(C#N)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile?
The InChIKey is SDSQVHXADDPJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-3H,5H2,1H3.
What are the key properties of 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile?
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 122620206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).