6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one

C21H14IN3O4 — CID 2904954

IUPAC6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(C=Cc2ccc([N+](=O)[O-])o2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C21H14IN3O4/c1-13-4-2-3-5-18(13)24-19(10-7-15-8-11-20(29-15)25(27)28)23-17-9-6-14(22)12-16(17)21(24)26/h2-12H,1H3
InChIKeyAKEBAIHBHUXGLU-UHFFFAOYSA-N
MW499.26 g/mol
LogP4.97
Rot. Bonds4

About 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one

6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one (PubChem CID 2904954) has the molecular formula C21H14IN3O4 and a molecular weight of 499.26 g/mol. Its IUPAC name is 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
PubChem CID2904954
Molecular FormulaC21H14IN3O4
Molecular Weight499.26 g/mol
Exact Mass499.00
IUPAC Name6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(C=Cc2ccc([N+](=O)[O-])o2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C21H14IN3O4/c1-13-4-2-3-5-18(13)24-19(10-7-15-8-11-20(29-15)25(27)28)23-17-9-6-14(22)12-16(17)21(24)26/h2-12H,1H3
InChIKeyAKEBAIHBHUXGLU-UHFFFAOYSA-N
XLogP4.97
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-(3-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2905328
ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6223090
3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 3818901
6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 6178366
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one
CID 6035482
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
2-[2-(4-fluorophenyl)ethenyl]-6-iodo-3-naphthalen-1-ylquinazolin-4-one
CID 5209750

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one (CID 2904954) is 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one is Cc1ccccc1-n1c(C=Cc2ccc([N+](=O)[O-])o2)nc2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
The InChIKey is AKEBAIHBHUXGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14IN3O4/c1-13-4-2-3-5-18(13)24-19(10-7-15-8-11-20(29-15)25(27)28)23-17-9-6-14(22)12-16(17)21(24)26/h2-12H,1H3.
What are the key properties of 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one?
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one has a molecular weight of 499.26 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 2904954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).