5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

C15H12I2N2O4 — CID 98471266

IUPAC5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESC=CCOc1c(I)cc(I)cc1/C=C\c1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12I2N2O4/c1-3-6-22-15-10(7-11(16)8-12(15)17)4-5-13-14(19(20)21)9(2)18-23-13/h3-5,7-8H,1,6H2,2H3/b5-4-
InChIKeyREXJHVRTOBWROX-PLNGDYQASA-N
MW538.08 g/mol
LogP4.84
Rot. Bonds6

About 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 98471266) has the molecular formula C15H12I2N2O4 and a molecular weight of 538.08 g/mol. Its IUPAC name is 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID98471266
Molecular FormulaC15H12I2N2O4
Molecular Weight538.08 g/mol
Exact Mass537.89
IUPAC Name5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESC=CCOc1c(I)cc(I)cc1/C=C\c1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12I2N2O4/c1-3-6-22-15-10(7-11(16)8-12(15)17)4-5-13-14(19(20)21)9(2)18-23-13/h3-5,7-8H,1,6H2,2H3/b5-4-
InChIKeyREXJHVRTOBWROX-PLNGDYQASA-N
XLogP4.84
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.08
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 98471266) is 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is C=CCOc1c(I)cc(I)cc1/C=C\c1onc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is REXJHVRTOBWROX-PLNGDYQASA-N. The full InChI is InChI=1S/C15H12I2N2O4/c1-3-6-22-15-10(7-11(16)8-12(15)17)4-5-13-14(19(20)21)9(2)18-23-13/h3-5,7-8H,1,6H2,2H3/b5-4-.
What are the key properties of 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 538.08 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 98471266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).