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

C17H13N3O3 — CID 5378684

IUPAC3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C17H13N3O3/c1-19-16(18-15-8-3-2-7-14(15)17(19)21)10-9-12-5-4-6-13(11-12)20(22)23/h2-11H,1H3/b10-9+
InChIKeyVMRAASURDJFQAW-MDZDMXLPSA-N
MW307.31 g/mol
LogP3.01
Rot. Bonds3

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

3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 5378684) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID5378684
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C17H13N3O3/c1-19-16(18-15-8-3-2-7-14(15)17(19)21)10-9-12-5-4-6-13(11-12)20(22)23/h2-11H,1H3/b10-9+
InChIKeyVMRAASURDJFQAW-MDZDMXLPSA-N
XLogP3.01
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
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

3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide
CID 172991828
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]naphthalene
CID 100934830
4-[(E)-2-(3-nitrophenyl)ethenyl]cinnoline
CID 21118397
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
7-[(E)-2-(3-nitrophenyl)ethenyl]benzo[c]acridine
CID 6526686
12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
CID 6526683

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one (CID 5378684) is 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is VMRAASURDJFQAW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-19-16(18-15-8-3-2-7-14(15)17(19)21)10-9-12-5-4-6-13(11-12)20(22)23/h2-11H,1H3/b10-9+.
What are the key properties of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one?
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 307.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 5378684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).