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

C15H11N3O5S — CID 168553037

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O5S/c1-24(22,23)9-6-7-11(13(8-9)18(20)21)14-16-12-5-3-2-4-10(12)15(19)17-14/h2-8H,1H3,(H,16,17,19)
InChIKeyIXAZSPBZMKBMJO-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.90
Rot. Bonds3

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

2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 168553037) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
PubChem CID168553037
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O5S/c1-24(22,23)9-6-7-11(13(8-9)18(20)21)14-16-12-5-3-2-4-10(12)15(19)17-14/h2-8H,1H3,(H,16,17,19)
InChIKeyIXAZSPBZMKBMJO-UHFFFAOYSA-N
XLogP1.90
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one (CID 168553037) is 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one is CS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is IXAZSPBZMKBMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c1-24(22,23)9-6-7-11(13(8-9)18(20)21)14-16-12-5-3-2-4-10(12)15(19)17-14/h2-8H,1H3,(H,16,17,19).
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one?
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 345.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168553037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).