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

C15H11N3O4 — CID 686133

IUPAC3-(4-methoxy-2-nitrophenyl)quinazolin-4-one
SMILESCOc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O4/c1-22-10-6-7-13(14(8-10)18(20)21)17-9-16-12-5-3-2-4-11(12)15(17)19/h2-9H,1H3
InChIKeyJLENKFTYXQDOCG-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.30
Rot. Bonds3

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

3-(4-methoxy-2-nitrophenyl)quinazolin-4-one (PubChem CID 686133) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxy-2-nitrophenyl)quinazolin-4-one
PubChem CID686133
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-(4-methoxy-2-nitrophenyl)quinazolin-4-one
SMILESCOc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O4/c1-22-10-6-7-13(14(8-10)18(20)21)17-9-16-12-5-3-2-4-11(12)15(17)19/h2-9H,1H3
InChIKeyJLENKFTYXQDOCG-UHFFFAOYSA-N
XLogP2.30
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.30
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 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one?
The IUPAC name of 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one (CID 686133) is 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one is COc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one?
The InChIKey is JLENKFTYXQDOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-22-10-6-7-13(14(8-10)18(20)21)17-9-16-12-5-3-2-4-11(12)15(17)19/h2-9H,1H3.
What are the key properties of 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one?
3-(4-methoxy-2-nitrophenyl)quinazolin-4-one has a molecular weight of 297.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 686133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).