2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile

C10H7NO2 — CID 15268945

IUPAC2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile
SMILESN#CCC1OC(=O)c2ccccc21
InChIInChI=1S/C10H7NO2/c11-6-5-9-7-3-1-2-4-8(7)10(12)13-9/h1-4,9H,5H2
InChIKeyLGLLUFNSKWOZQQ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.81
Rot. Bonds1

About 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile

2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile (PubChem CID 15268945) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile
PubChem CID15268945
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile
SMILESN#CCC1OC(=O)c2ccccc21
InChIInChI=1S/C10H7NO2/c11-6-5-9-7-3-1-2-4-8(7)10(12)13-9/h1-4,9H,5H2
InChIKeyLGLLUFNSKWOZQQ-UHFFFAOYSA-N
XLogP1.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile?
The IUPAC name of 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile (CID 15268945) is 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile?
The canonical SMILES for 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile is N#CCC1OC(=O)c2ccccc21.
What is the InChIKey of 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile?
The InChIKey is LGLLUFNSKWOZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c11-6-5-9-7-3-1-2-4-8(7)10(12)13-9/h1-4,9H,5H2.
What are the key properties of 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile?
2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-2-benzofuran-1-yl)acetonitrile is sourced from PubChem (CID 15268945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).