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

C20H12N4O6 — CID 3453827

IUPAC2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])o2)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12N4O6/c25-20-16-6-1-2-7-17(16)21-18(10-8-15-9-11-19(30-15)24(28)29)22(20)13-4-3-5-14(12-13)23(26)27/h1-12H
InChIKeyBMVUFGLQWUSAJD-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.97
Rot. Bonds5

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

2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one (PubChem CID 3453827) has the molecular formula C20H12N4O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
PubChem CID3453827
Molecular FormulaC20H12N4O6
Molecular Weight404.34 g/mol
Exact Mass404.08
IUPAC Name2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])o2)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12N4O6/c25-20-16-6-1-2-7-17(16)21-18(10-8-15-9-11-19(30-15)24(28)29)22(20)13-4-3-5-14(12-13)23(26)27/h1-12H
InChIKeyBMVUFGLQWUSAJD-UHFFFAOYSA-N
XLogP3.97
TPSA134.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 3818901
6-iodo-3-(3-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2905328
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 10006675
3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile
CID 3927697
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2904954
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one (CID 3453827) is 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])o2)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The InChIKey is BMVUFGLQWUSAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O6/c25-20-16-6-1-2-7-17(16)21-18(10-8-15-9-11-19(30-15)24(28)29)22(20)13-4-3-5-14(12-13)23(26)27/h1-12H.
What are the key properties of 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one has a molecular weight of 404.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 3453827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).