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

C16H11N3O3 — CID 135400963

IUPAC2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C16H11N3O3/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/h1-10H,(H,17,18,20)/b10-9+
InChIKeyIMBSQJKMFOAGJH-MDZDMXLPSA-N
MW293.28 g/mol
LogP3.00
Rot. Bonds3

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

2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135400963) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135400963
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C16H11N3O3/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/h1-10H,(H,17,18,20)/b10-9+
InChIKeyIMBSQJKMFOAGJH-MDZDMXLPSA-N
XLogP3.00
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
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]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one (CID 135400963) is 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc12.
What is the InChIKey of 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is IMBSQJKMFOAGJH-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H11N3O3/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/h1-10H,(H,17,18,20)/b10-9+.
What are the key properties of 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 293.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135400963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).