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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Related Compounds

5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2978703
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 93011636
5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
CID 78118855
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2984498
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
3-methyl-5-[2-(5-methylthiophen-2-yl)ethenyl]-4-nitro-1,2-oxazole
CID 71951834

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).