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

C22H14BrN3O3 — CID 2829077

IUPAC2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc(Br)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14BrN3O3/c23-16-8-5-15(6-9-16)7-14-21-24-20-4-2-1-3-19(20)22(27)25(21)17-10-12-18(13-11-17)26(28)29/h1-14H
InChIKeyPEQFUXKWXDULFU-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.23
Rot. Bonds4

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

2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 2829077) has the molecular formula C22H14BrN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID2829077
Molecular FormulaC22H14BrN3O3
Molecular Weight448.28 g/mol
Exact Mass447.02
IUPAC Name2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc(Br)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14BrN3O3/c23-16-8-5-15(6-9-16)7-14-21-24-20-4-2-1-3-19(20)22(27)25(21)17-10-12-18(13-11-17)26(28)29/h1-14H
InChIKeyPEQFUXKWXDULFU-UHFFFAOYSA-N
XLogP5.23
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.23
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

2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 10006675
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium
CID 53239597
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
3-(4-bromophenyl)-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 92919266
3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 2829077) is 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc(Br)cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is PEQFUXKWXDULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O3/c23-16-8-5-15(6-9-16)7-14-21-24-20-4-2-1-3-19(20)22(27)25(21)17-10-12-18(13-11-17)26(28)29/h1-14H.
What are the key properties of 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 448.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 2829077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).