3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C17H10N4O3 — CID 135473492

IUPAC3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10N4O3/c18-10-12(9-11-5-7-13(8-6-11)21(23)24)16-19-15-4-2-1-3-14(15)17(22)20-16/h1-9H,(H,19,20,22)
InChIKeyXGYAMPGNUJRVLX-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135473492) has the molecular formula C17H10N4O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135473492
Molecular FormulaC17H10N4O3
Molecular Weight318.29 g/mol
Exact Mass318.08
IUPAC Name3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10N4O3/c18-10-12(9-11-5-7-13(8-6-11)21(23)24)16-19-15-4-2-1-3-14(15)17(22)20-16/h1-9H,(H,19,20,22)
InChIKeyXGYAMPGNUJRVLX-UHFFFAOYSA-N
XLogP2.90
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135473492) is 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is XGYAMPGNUJRVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O3/c18-10-12(9-11-5-7-13(8-6-11)21(23)24)16-19-15-4-2-1-3-14(15)17(22)20-16/h1-9H,(H,19,20,22).
What are the key properties of 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 318.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135473492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).