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

C18H17N3O3 — CID 23877553

IUPAC2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
SMILESCC(C)Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c1-12(2)11-17-19-14-8-4-3-7-13(14)18(22)20(17)15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3
InChIKeyUYGZZKVIJOASNU-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.49
Rot. Bonds4

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

2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one (PubChem CID 23877553) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
PubChem CID23877553
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
SMILESCC(C)Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c1-12(2)11-17-19-14-8-4-3-7-13(14)18(22)20(17)15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3
InChIKeyUYGZZKVIJOASNU-UHFFFAOYSA-N
XLogP3.49
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
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 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one (CID 23877553) is 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one is CC(C)Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one?
The InChIKey is UYGZZKVIJOASNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(2)11-17-19-14-8-4-3-7-13(14)18(22)20(17)15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one?
2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one has a molecular weight of 323.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 23877553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).