4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile

C16H8N4O — CID 683491

IUPAC4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2cnc3ccccc3c2=O)cc1C#N
InChIInChI=1S/C16H8N4O/c17-8-11-5-6-13(7-12(11)9-18)20-10-19-15-4-2-1-3-14(15)16(20)21/h1-7,10H
InChIKeyAUPAQYJOUZGIEJ-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.13
Rot. Bonds1

About 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile

4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile (PubChem CID 683491) has the molecular formula C16H8N4O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile
PubChem CID683491
Molecular FormulaC16H8N4O
Molecular Weight272.27 g/mol
Exact Mass272.07
IUPAC Name4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2cnc3ccccc3c2=O)cc1C#N
InChIInChI=1S/C16H8N4O/c17-8-11-5-6-13(7-12(11)9-18)20-10-19-15-4-2-1-3-14(15)16(20)21/h1-7,10H
InChIKeyAUPAQYJOUZGIEJ-UHFFFAOYSA-N
XLogP2.13
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile (CID 683491) is 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2cnc3ccccc3c2=O)cc1C#N.
What is the InChIKey of 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile?
The InChIKey is AUPAQYJOUZGIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O/c17-8-11-5-6-13(7-12(11)9-18)20-10-19-15-4-2-1-3-14(15)16(20)21/h1-7,10H.
What are the key properties of 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile?
4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 683491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).