3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one

C16H12ClN3O3 — CID 1173992

IUPAC3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O3/c1-10-18-15-7-6-13(20(22)23)8-14(15)16(21)19(10)9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3
InChIKeyWYQKJNYZIHBLLC-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.31
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one (PubChem CID 1173992) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
PubChem CID1173992
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O3/c1-10-18-15-7-6-13(20(22)23)8-14(15)16(21)19(10)9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3
InChIKeyWYQKJNYZIHBLLC-UHFFFAOYSA-N
XLogP3.31
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one (CID 1173992) is 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one is Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The InChIKey is WYQKJNYZIHBLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-10-18-15-7-6-13(20(22)23)8-14(15)16(21)19(10)9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one has a molecular weight of 329.74 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 1173992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).