3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one

C15H17IN2O4 — CID 135051591

IUPAC3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc(I)c(NC2=CC(=O)CC(C)(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17IN2O4/c1-15(2)7-9(4-10(19)8-15)17-14-12(16)5-11(22-3)6-13(14)18(20)21/h4-6,17H,7-8H2,1-3H3
InChIKeySGKBGMNCQXYBGA-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.89
Rot. Bonds4

About 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135051591) has the molecular formula C15H17IN2O4 and a molecular weight of 416.22 g/mol. Its IUPAC name is 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135051591
Molecular FormulaC15H17IN2O4
Molecular Weight416.22 g/mol
Exact Mass416.02
IUPAC Name3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc(I)c(NC2=CC(=O)CC(C)(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17IN2O4/c1-15(2)7-9(4-10(19)8-15)17-14-12(16)5-11(22-3)6-13(14)18(20)21/h4-6,17H,7-8H2,1-3H3
InChIKeySGKBGMNCQXYBGA-UHFFFAOYSA-N
XLogP3.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732
dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate
CID 4100244
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
2-iodo-4-methoxy-6-nitrobenzamide
CID 171012295
6-methoxy-2,2-dimethyl-8-nitro-3,9-dihydro-1H-carbazol-4-one
CID 134906911
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
CID 4013981
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10541205
3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 895503
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
2-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
CID 4610766
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 135051591) is 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one is COc1cc(I)c(NC2=CC(=O)CC(C)(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SGKBGMNCQXYBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O4/c1-15(2)7-9(4-10(19)8-15)17-14-12(16)5-11(22-3)6-13(14)18(20)21/h4-6,17H,7-8H2,1-3H3.
What are the key properties of 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 416.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135051591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).