6-nitro-3-phenyl-2-propylquinazolin-4-one

C17H15N3O3 — CID 154639059

IUPAC6-nitro-3-phenyl-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H15N3O3/c1-2-6-16-18-15-10-9-13(20(22)23)11-14(15)17(21)19(16)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3
InChIKeyZOMRJTUAFFMVHD-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.25
Rot. Bonds4

About 6-nitro-3-phenyl-2-propylquinazolin-4-one

6-nitro-3-phenyl-2-propylquinazolin-4-one (PubChem CID 154639059) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 6-nitro-3-phenyl-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-nitro-3-phenyl-2-propylquinazolin-4-one
PubChem CID154639059
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name6-nitro-3-phenyl-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H15N3O3/c1-2-6-16-18-15-10-9-13(20(22)23)11-14(15)17(21)19(16)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3
InChIKeyZOMRJTUAFFMVHD-UHFFFAOYSA-N
XLogP3.25
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.25
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 6-nitro-3-phenyl-2-propylquinazolin-4-one?
The IUPAC name of 6-nitro-3-phenyl-2-propylquinazolin-4-one (CID 154639059) is 6-nitro-3-phenyl-2-propylquinazolin-4-one.
What is the SMILES notation for 6-nitro-3-phenyl-2-propylquinazolin-4-one?
The canonical SMILES for 6-nitro-3-phenyl-2-propylquinazolin-4-one is CCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-nitro-3-phenyl-2-propylquinazolin-4-one?
The InChIKey is ZOMRJTUAFFMVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-6-16-18-15-10-9-13(20(22)23)11-14(15)17(21)19(16)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3.
What are the key properties of 6-nitro-3-phenyl-2-propylquinazolin-4-one?
6-nitro-3-phenyl-2-propylquinazolin-4-one has a molecular weight of 309.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-phenyl-2-propylquinazolin-4-one is sourced from PubChem (CID 154639059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).