3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one

C20H11Br2N3O4 — CID 3818901

IUPAC3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])o2)n1-c1cc(Br)ccc1Br
InChIInChI=1S/C20H11Br2N3O4/c21-12-5-8-15(22)17(11-12)24-18(9-6-13-7-10-19(29-13)25(27)28)23-16-4-2-1-3-14(16)20(24)26/h1-11H
InChIKeyZVKZBNPGYVRUSF-UHFFFAOYSA-N
MW517.13 g/mol
LogP5.58
Rot. Bonds4

About 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one

3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one (PubChem CID 3818901) has the molecular formula C20H11Br2N3O4 and a molecular weight of 517.13 g/mol. Its IUPAC name is 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
PubChem CID3818901
Molecular FormulaC20H11Br2N3O4
Molecular Weight517.13 g/mol
Exact Mass514.91
IUPAC Name3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])o2)n1-c1cc(Br)ccc1Br
InChIInChI=1S/C20H11Br2N3O4/c21-12-5-8-15(22)17(11-12)24-18(9-6-13-7-10-19(29-13)25(27)28)23-16-4-2-1-3-14(16)20(24)26/h1-11H
InChIKeyZVKZBNPGYVRUSF-UHFFFAOYSA-N
XLogP5.58
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.13
LogP ≤ 55.58
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-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2904954
3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 10006675
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
6-iodo-3-(3-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2905328
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzoxazole
CID 14738165
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one (CID 3818901) is 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])o2)n1-c1cc(Br)ccc1Br.
What is the InChIKey of 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
The InChIKey is ZVKZBNPGYVRUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2N3O4/c21-12-5-8-15(22)17(11-12)24-18(9-6-13-7-10-19(29-13)25(27)28)23-16-4-2-1-3-14(16)20(24)26/h1-11H.
What are the key properties of 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one has a molecular weight of 517.13 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 3818901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).