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

C16H10N4O3 — CID 7568963

IUPAC2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C16H10N4O3/c17-8-11-3-1-2-4-12(11)9-19-10-18-15-6-5-13(20(22)23)7-14(15)16(19)21/h1-7,10H,9H2
InChIKeyAULTYUMJYQPQIO-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.22
Rot. Bonds3

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

2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile (PubChem CID 7568963) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
PubChem CID7568963
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C16H10N4O3/c17-8-11-3-1-2-4-12(11)9-19-10-18-15-6-5-13(20(22)23)7-14(15)16(19)21/h1-7,10H,9H2
InChIKeyAULTYUMJYQPQIO-UHFFFAOYSA-N
XLogP2.22
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile (CID 7568963) is 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The InChIKey is AULTYUMJYQPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-8-11-3-1-2-4-12(11)9-19-10-18-15-6-5-13(20(22)23)7-14(15)16(19)21/h1-7,10H,9H2.
What are the key properties of 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile has a molecular weight of 306.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 7568963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).