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

C18H14IN3O3 — CID 2965088

IUPAC3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCCn1c(C=Cc2ccccc2[N+](=O)[O-])nc2ccc(I)cc2c1=O
InChIInChI=1S/C18H14IN3O3/c1-2-21-17(10-7-12-5-3-4-6-16(12)22(24)25)20-15-9-8-13(19)11-14(15)18(21)23/h3-11H,2H2,1H3
InChIKeyOOAGIFZMNTXUQI-UHFFFAOYSA-N
MW447.23 g/mol
LogP4.10
Rot. Bonds4

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

3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 2965088) has the molecular formula C18H14IN3O3 and a molecular weight of 447.23 g/mol. Its IUPAC name is 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID2965088
Molecular FormulaC18H14IN3O3
Molecular Weight447.23 g/mol
Exact Mass447.01
IUPAC Name3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCCn1c(C=Cc2ccccc2[N+](=O)[O-])nc2ccc(I)cc2c1=O
InChIInChI=1S/C18H14IN3O3/c1-2-21-17(10-7-12-5-3-4-6-16(12)22(24)25)20-15-9-8-13(19)11-14(15)18(21)23/h3-11H,2H2,1H3
InChIKeyOOAGIFZMNTXUQI-UHFFFAOYSA-N
XLogP4.10
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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

3-ethyl-2-[(Z)-2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 92919296
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2870120
3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3274004
3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
CID 3313252
3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2880252
3-(2-methoxyphenyl)-2-[(Z)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5345957
3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one
CID 4917714
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2904954

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one (CID 2965088) is 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one is CCn1c(C=Cc2ccccc2[N+](=O)[O-])nc2ccc(I)cc2c1=O.
What is the InChIKey of 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is OOAGIFZMNTXUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O3/c1-2-21-17(10-7-12-5-3-4-6-16(12)22(24)25)20-15-9-8-13(19)11-14(15)18(21)23/h3-11H,2H2,1H3.
What are the key properties of 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 447.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 2965088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).