4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile

C16H10N4O3 — CID 135738534

IUPAC4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H10N4O3/c17-9-11-3-1-10(2-4-11)7-15-18-14-6-5-12(20(22)23)8-13(14)16(21)19-15/h1-6,8H,7H2,(H,18,19,21)
InChIKeyRBGZSQKWFRJGFS-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.29
Rot. Bonds3

About 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile

4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile (PubChem CID 135738534) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile
PubChem CID135738534
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H10N4O3/c17-9-11-3-1-10(2-4-11)7-15-18-14-6-5-12(20(22)23)8-13(14)16(21)19-15/h1-6,8H,7H2,(H,18,19,21)
InChIKeyRBGZSQKWFRJGFS-UHFFFAOYSA-N
XLogP2.29
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile (CID 135738534) is 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile is N#Cc1ccc(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile?
The InChIKey is RBGZSQKWFRJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-9-11-3-1-10(2-4-11)7-15-18-14-6-5-12(20(22)23)8-13(14)16(21)19-15/h1-6,8H,7H2,(H,18,19,21).
What are the key properties of 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile?
4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile has a molecular weight of 306.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 135738534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).