2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile

C17H13N3O — CID 101491109

IUPAC2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile
SMILESCc1nc2ccccc2c(=O)n1C(C#N)c1ccccc1
InChIInChI=1S/C17H13N3O/c1-12-19-15-10-6-5-9-14(15)17(21)20(12)16(11-18)13-7-3-2-4-8-13/h2-10,16H,1H3
InChIKeyNZTZIYVUUUTNOU-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.82
Rot. Bonds2

About 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile

2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile (PubChem CID 101491109) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile
PubChem CID101491109
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile
SMILESCc1nc2ccccc2c(=O)n1C(C#N)c1ccccc1
InChIInChI=1S/C17H13N3O/c1-12-19-15-10-6-5-9-14(15)17(21)20(12)16(11-18)13-7-3-2-4-8-13/h2-10,16H,1H3
InChIKeyNZTZIYVUUUTNOU-UHFFFAOYSA-N
XLogP2.82
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile (CID 101491109) is 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile is Cc1nc2ccccc2c(=O)n1C(C#N)c1ccccc1.
What is the InChIKey of 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile?
The InChIKey is NZTZIYVUUUTNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-12-19-15-10-6-5-9-14(15)17(21)20(12)16(11-18)13-7-3-2-4-8-13/h2-10,16H,1H3.
What are the key properties of 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile?
2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxoquinazolin-3-yl)-2-phenylacetonitrile is sourced from PubChem (CID 101491109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).