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

C14H9N3O3 — CID 135402338

IUPAC2-(4-nitrophenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C14H9N3O3/c18-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,16,18)
InChIKeyPDSXUXCWTDUVSZ-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.50
Rot. Bonds2

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

2-(4-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 135402338) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3H-quinazolin-4-one
PubChem CID135402338
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name2-(4-nitrophenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C14H9N3O3/c18-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,16,18)
InChIKeyPDSXUXCWTDUVSZ-UHFFFAOYSA-N
XLogP2.50
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.50
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 2-(4-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-nitrophenyl)-3H-quinazolin-4-one (CID 135402338) is 2-(4-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-nitrophenyl)-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.
What is the InChIKey of 2-(4-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is PDSXUXCWTDUVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3/c18-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,16,18).
What are the key properties of 2-(4-nitrophenyl)-3H-quinazolin-4-one?
2-(4-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 267.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135402338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).