(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium

C14H15INO4+ — CID 10971095

IUPAC(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium
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/p+1
InChIKeyBWAOPZVYDVJMMR-UHFFFAOYSA-O
MW388.18 g/mol
LogP0.01
Rot. Bonds3

About (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium

(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium (PubChem CID 10971095) has the molecular formula C14H15INO4+ and a molecular weight of 388.18 g/mol. Its IUPAC name is (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium.

Molecular Properties

Compound Name(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium
PubChem CID10971095
Molecular FormulaC14H15INO4+
Molecular Weight388.18 g/mol
Exact Mass388.00
IUPAC Name(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium
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/p+1
InChIKeyBWAOPZVYDVJMMR-UHFFFAOYSA-O
XLogP0.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 50.01
H-Bond Donors ≤ 51
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 (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium?
The IUPAC name of (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium (CID 10971095) is (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium.
What is the SMILES notation for (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium?
The canonical SMILES for (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium is CC1(C)CC(=O)C([I+]c2ccccc2[N+](=O)[O-])=C(O)C1.
What is the InChIKey of (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium?
The InChIKey is BWAOPZVYDVJMMR-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium?
(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium has a molecular weight of 388.18 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-nitrophenyl)iodanium is sourced from PubChem (CID 10971095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).