2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one

C16H13N3O3 — CID 51172532

IUPAC2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(/C=C/c2ccccc2[N+](=O)[O-])Nc2ccccc21
InChIInChI=1S/C16H13N3O3/c20-16-12-6-2-3-7-13(12)17-15(18-16)10-9-11-5-1-4-8-14(11)19(21)22/h1-10,15,17H,(H,18,20)/b10-9+
InChIKeyKWYCEZFKUIXRCY-MDZDMXLPSA-N
MW295.30 g/mol
LogP2.79
Rot. Bonds3

About 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 51172532) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID51172532
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(/C=C/c2ccccc2[N+](=O)[O-])Nc2ccccc21
InChIInChI=1S/C16H13N3O3/c20-16-12-6-2-3-7-13(12)17-15(18-16)10-9-11-5-1-4-8-14(11)19(21)22/h1-10,15,17H,(H,18,20)/b10-9+
InChIKeyKWYCEZFKUIXRCY-MDZDMXLPSA-N
XLogP2.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 51172532) is 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(/C=C/c2ccccc2[N+](=O)[O-])Nc2ccccc21.
What is the InChIKey of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is KWYCEZFKUIXRCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-16-12-6-2-3-7-13(12)17-15(18-16)10-9-11-5-1-4-8-14(11)19(21)22/h1-10,15,17H,(H,18,20)/b10-9+.
What are the key properties of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 295.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 51172532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).