2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one

C21H14N4O3 — CID 6165799

IUPAC2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1cccnc1
InChIInChI=1S/C21H14N4O3/c26-21-18-8-1-2-9-19(18)23-20(24(21)17-7-4-12-22-14-17)11-10-15-5-3-6-16(13-15)25(27)28/h1-14H/b11-10+
InChIKeyAKGSUGWOCKKHOO-ZHACJKMWSA-N
MW370.37 g/mol
LogP3.86
Rot. Bonds4

About 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one

2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one (PubChem CID 6165799) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
PubChem CID6165799
Molecular FormulaC21H14N4O3
Molecular Weight370.37 g/mol
Exact Mass370.11
IUPAC Name2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1cccnc1
InChIInChI=1S/C21H14N4O3/c26-21-18-8-1-2-9-19(18)23-20(24(21)17-7-4-12-22-14-17)11-10-15-5-3-6-16(13-15)25(27)28/h1-14H/b11-10+
InChIKeyAKGSUGWOCKKHOO-ZHACJKMWSA-N
XLogP3.86
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(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
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(4-bromophenyl)-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 92919266

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one (CID 6165799) is 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1cccnc1.
What is the InChIKey of 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one?
The InChIKey is AKGSUGWOCKKHOO-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H14N4O3/c26-21-18-8-1-2-9-19(18)23-20(24(21)17-7-4-12-22-14-17)11-10-15-5-3-6-16(13-15)25(27)28/h1-14H/b11-10+.
What are the key properties of 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one?
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one has a molecular weight of 370.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one is sourced from PubChem (CID 6165799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).