2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one

C17H17N3O4 — CID 42915125

IUPAC2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2NC1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-2-9-19-16(11-7-8-15(21)14(10-11)20(23)24)18-13-6-4-3-5-12(13)17(19)22/h3-8,10,16,18,21H,2,9H2,1H3
InChIKeyFRUPBAHKHVUZAL-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.28
Rot. Bonds4

About 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one

2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 42915125) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID42915125
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2NC1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-2-9-19-16(11-7-8-15(21)14(10-11)20(23)24)18-13-6-4-3-5-12(13)17(19)22/h3-8,10,16,18,21H,2,9H2,1H3
InChIKeyFRUPBAHKHVUZAL-UHFFFAOYSA-N
XLogP3.28
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one (CID 42915125) is 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2NC1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is FRUPBAHKHVUZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-9-19-16(11-7-8-15(21)14(10-11)20(23)24)18-13-6-4-3-5-12(13)17(19)22/h3-8,10,16,18,21H,2,9H2,1H3.
What are the key properties of 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 327.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 42915125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).