4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile

C16H10BrN3O — CID 4531532

IUPAC4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C16H10BrN3O/c17-13-5-6-15-14(7-13)16(21)20(10-19-15)9-12-3-1-11(8-18)2-4-12/h1-7,10H,9H2
InChIKeyIDTZIEASAICZQL-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.08
Rot. Bonds2

About 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile

4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile (PubChem CID 4531532) has the molecular formula C16H10BrN3O and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
PubChem CID4531532
Molecular FormulaC16H10BrN3O
Molecular Weight340.18 g/mol
Exact Mass339.00
IUPAC Name4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C16H10BrN3O/c17-13-5-6-15-14(7-13)16(21)20(10-19-15)9-12-3-1-11(8-18)2-4-12/h1-7,10H,9H2
InChIKeyIDTZIEASAICZQL-UHFFFAOYSA-N
XLogP3.08
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile (CID 4531532) is 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The InChIKey is IDTZIEASAICZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O/c17-13-5-6-15-14(7-13)16(21)20(10-19-15)9-12-3-1-11(8-18)2-4-12/h1-7,10H,9H2.
What are the key properties of 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile?
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile has a molecular weight of 340.18 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 4531532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).