8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one

C15H11N3O3 — CID 135457978

IUPAC8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C15H11N3O3/c1-9-3-2-4-12-13(9)16-14(17-15(12)19)10-5-7-11(8-6-10)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyNSQTWPGTGYHDIM-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.81
Rot. Bonds2

About 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one

8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 135457978) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one
PubChem CID135457978
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C15H11N3O3/c1-9-3-2-4-12-13(9)16-14(17-15(12)19)10-5-7-11(8-6-10)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyNSQTWPGTGYHDIM-UHFFFAOYSA-N
XLogP2.81
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one (CID 135457978) is 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is NSQTWPGTGYHDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-9-3-2-4-12-13(9)16-14(17-15(12)19)10-5-7-11(8-6-10)18(20)21/h2-8H,1H3,(H,16,17,19).
What are the key properties of 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one?
8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 281.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135457978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).