5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate

C14H14INO4 — CID 10971094

IUPAC5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C([I+]c2ccccc2[N+](=O)[O-])=C([O-])C1
InChIInChI=1S/C14H14INO4/c1-14(2)7-11(17)13(12(18)8-14)15-9-5-3-4-6-10(9)16(19)20/h3-6H,7-8H2,1-2H3
InChIKeyBWAOPZVYDVJMMR-UHFFFAOYSA-N
MW387.17 g/mol
LogP-1.19
Rot. Bonds3

About 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate

5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate (PubChem CID 10971094) has the molecular formula C14H14INO4 and a molecular weight of 387.17 g/mol. Its IUPAC name is 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate
PubChem CID10971094
Molecular FormulaC14H14INO4
Molecular Weight387.17 g/mol
Exact Mass387.00
IUPAC Name5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C([I+]c2ccccc2[N+](=O)[O-])=C([O-])C1
InChIInChI=1S/C14H14INO4/c1-14(2)7-11(17)13(12(18)8-14)15-9-5-3-4-6-10(9)16(19)20/h3-6H,7-8H2,1-2H3
InChIKeyBWAOPZVYDVJMMR-UHFFFAOYSA-N
XLogP-1.19
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate?
The IUPAC name of 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate (CID 10971094) is 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate.
What is the SMILES notation for 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate?
The canonical SMILES for 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C([I+]c2ccccc2[N+](=O)[O-])=C([O-])C1.
What is the InChIKey of 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate?
The InChIKey is BWAOPZVYDVJMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO4/c1-14(2)7-11(17)13(12(18)8-14)15-9-5-3-4-6-10(9)16(19)20/h3-6H,7-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate?
5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate has a molecular weight of 387.17 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(2-nitrophenyl)iodonio-3-oxocyclohexen-1-olate is sourced from PubChem (CID 10971094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).