2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile

C17H13N3O — CID 1462733

IUPAC2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile
SMILESN#CCn1c(Cc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C17H13N3O/c18-10-11-20-16(12-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)17(20)21/h1-9H,11-12H2
InChIKeyQYVKRNFFKXKDCI-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile

2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile (PubChem CID 1462733) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile
PubChem CID1462733
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile
SMILESN#CCn1c(Cc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C17H13N3O/c18-10-11-20-16(12-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)17(20)21/h1-9H,11-12H2
InChIKeyQYVKRNFFKXKDCI-UHFFFAOYSA-N
XLogP2.51
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile?
The IUPAC name of 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile (CID 1462733) is 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile?
The canonical SMILES for 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile is N#CCn1c(Cc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile?
The InChIKey is QYVKRNFFKXKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c18-10-11-20-16(12-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)17(20)21/h1-9H,11-12H2.
What are the key properties of 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile?
2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4-oxoquinazolin-3-yl)acetonitrile is sourced from PubChem (CID 1462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).