1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one

C16H13N3O4 — CID 13189083

IUPAC1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CCO
InChIInChI=1S/C16H13N3O4/c20-9-8-18-14-7-6-12(19(22)23)10-13(14)15(17-16(18)21)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2
InChIKeyQIZAYDNKCADXOM-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.96
Rot. Bonds4

About 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one

1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one (PubChem CID 13189083) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one
PubChem CID13189083
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CCO
InChIInChI=1S/C16H13N3O4/c20-9-8-18-14-7-6-12(19(22)23)10-13(14)15(17-16(18)21)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2
InChIKeyQIZAYDNKCADXOM-UHFFFAOYSA-N
XLogP1.96
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.96
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 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one (CID 13189083) is 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one is O=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one?
The InChIKey is QIZAYDNKCADXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-9-8-18-14-7-6-12(19(22)23)10-13(14)15(17-16(18)21)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2.
What are the key properties of 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one?
1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one has a molecular weight of 311.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-6-nitro-4-phenylquinazolin-2-one is sourced from PubChem (CID 13189083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).