3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile

C15H12N4O — CID 57388819

IUPAC3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIInChI=1S/C15H12N4O/c16-8-10-3-1-4-11(7-10)18-15-17-9-12-13(19-15)5-2-6-14(12)20/h1,3-4,7,9H,2,5-6H2,(H,17,18,19)
InChIKeyPOSMUJQZGLBEIJ-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.61
Rot. Bonds2

About 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile

3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile (PubChem CID 57388819) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile
PubChem CID57388819
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIInChI=1S/C15H12N4O/c16-8-10-3-1-4-11(7-10)18-15-17-9-12-13(19-15)5-2-6-14(12)20/h1,3-4,7,9H,2,5-6H2,(H,17,18,19)
InChIKeyPOSMUJQZGLBEIJ-UHFFFAOYSA-N
XLogP2.61
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile (CID 57388819) is 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile is N#Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1.
What is the InChIKey of 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
The InChIKey is POSMUJQZGLBEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c16-8-10-3-1-4-11(7-10)18-15-17-9-12-13(19-15)5-2-6-14(12)20/h1,3-4,7,9H,2,5-6H2,(H,17,18,19).
What are the key properties of 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile has a molecular weight of 264.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57388819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).