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

C15H11N3O4 — CID 135417274

IUPAC8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C15H11N3O4/c1-22-12-4-2-3-11-13(12)16-14(17-15(11)19)9-5-7-10(8-6-9)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyPGAMJHQYVDYIQX-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.51
Rot. Bonds3

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

8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 135417274) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one
PubChem CID135417274
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C15H11N3O4/c1-22-12-4-2-3-11-13(12)16-14(17-15(11)19)9-5-7-10(8-6-9)18(20)21/h2-8H,1H3,(H,16,17,19)
InChIKeyPGAMJHQYVDYIQX-UHFFFAOYSA-N
XLogP2.51
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.51
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 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one (CID 135417274) is 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one is COc1cccc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is PGAMJHQYVDYIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-22-12-4-2-3-11-13(12)16-14(17-15(11)19)9-5-7-10(8-6-9)18(20)21/h2-8H,1H3,(H,16,17,19).
What are the key properties of 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one?
8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 297.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(4-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135417274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).