6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one

C22H14IN3O3 — CID 2888494

IUPAC6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2cccc([N+](=O)[O-])c2)n1-c1ccccc1
InChIInChI=1S/C22H14IN3O3/c23-16-10-11-20-19(14-16)22(27)25(17-6-2-1-3-7-17)21(24-20)12-9-15-5-4-8-18(13-15)26(28)29/h1-14H
InChIKeyMSECKKJMNMBBPB-UHFFFAOYSA-N
MW495.28 g/mol
LogP5.07
Rot. Bonds4

About 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one

6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one (PubChem CID 2888494) has the molecular formula C22H14IN3O3 and a molecular weight of 495.28 g/mol. Its IUPAC name is 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
PubChem CID2888494
Molecular FormulaC22H14IN3O3
Molecular Weight495.28 g/mol
Exact Mass495.01
IUPAC Name6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2cccc([N+](=O)[O-])c2)n1-c1ccccc1
InChIInChI=1S/C22H14IN3O3/c23-16-10-11-20-19(14-16)22(27)25(17-6-2-1-3-7-17)21(24-20)12-9-15-5-4-8-18(13-15)26(28)29/h1-14H
InChIKeyMSECKKJMNMBBPB-UHFFFAOYSA-N
XLogP5.07
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one?
The IUPAC name of 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one (CID 2888494) is 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one is O=c1c2cc(I)ccc2nc(C=Cc2cccc([N+](=O)[O-])c2)n1-c1ccccc1.
What is the InChIKey of 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one?
The InChIKey is MSECKKJMNMBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14IN3O3/c23-16-10-11-20-19(14-16)22(27)25(17-6-2-1-3-7-17)21(24-20)12-9-15-5-4-8-18(13-15)26(28)29/h1-14H.
What are the key properties of 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one?
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one has a molecular weight of 495.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 2888494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).