2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile

C22H14N4O3 — CID 55512712

IUPAC2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C22H14N4O3/c23-12-17-3-1-2-4-19(17)16-7-5-15(6-8-16)13-25-14-24-21-10-9-18(26(28)29)11-20(21)22(25)27/h1-11,14H,13H2
InChIKeyACQLCBRLQZHRJF-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.89
Rot. Bonds4

About 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile

2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile (PubChem CID 55512712) has the molecular formula C22H14N4O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
PubChem CID55512712
Molecular FormulaC22H14N4O3
Molecular Weight382.38 g/mol
Exact Mass382.11
IUPAC Name2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C22H14N4O3/c23-12-17-3-1-2-4-19(17)16-7-5-15(6-8-16)13-25-14-24-21-10-9-18(26(28)29)11-20(21)22(25)27/h1-11,14H,13H2
InChIKeyACQLCBRLQZHRJF-UHFFFAOYSA-N
XLogP3.89
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile (CID 55512712) is 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1.
What is the InChIKey of 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is ACQLCBRLQZHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3/c23-12-17-3-1-2-4-19(17)16-7-5-15(6-8-16)13-25-14-24-21-10-9-18(26(28)29)11-20(21)22(25)27/h1-11,14H,13H2.
What are the key properties of 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile?
2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 382.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 55512712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).