2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one

C16H13N3O4 — CID 139685445

IUPAC2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
SMILESCCOc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H13N3O4/c1-2-23-14-8-7-10(19(21)22)9-12(14)15-17-13-6-4-3-5-11(13)16(20)18-15/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyGNCYVHPVYMZWBD-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.90
Rot. Bonds4

About 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one

2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 139685445) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
PubChem CID139685445
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
SMILESCCOc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H13N3O4/c1-2-23-14-8-7-10(19(21)22)9-12(14)15-17-13-6-4-3-5-11(13)16(20)18-15/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyGNCYVHPVYMZWBD-UHFFFAOYSA-N
XLogP2.90
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Related Compounds

2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168551579
2-(4-ethoxy-3,5-dimethylphenyl)-3H-quinazolin-4-one
CID 168551010
N-ethyl-2-methoxy-5-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137301747
2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
CID 137129267
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
2-(4-ethoxy-2,6-difluorophenyl)-3H-quinazolin-4-one
CID 168553260
2-(2-ethoxyphenyl)-8-methoxy-3H-quinazolin-4-one
CID 135966513

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one (CID 139685445) is 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one is CCOc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is GNCYVHPVYMZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-23-14-8-7-10(19(21)22)9-12(14)15-17-13-6-4-3-5-11(13)16(20)18-15/h3-9H,2H2,1H3,(H,17,18,20).
What are the key properties of 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one?
2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 311.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 139685445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).