2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one

C12H17IN2O — CID 114553404

IUPAC2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one
SMILESCC1CC(C)CC(n2ncc(I)cc2=O)C1
InChIInChI=1S/C12H17IN2O/c1-8-3-9(2)5-11(4-8)15-12(16)6-10(13)7-14-15/h6-9,11H,3-5H2,1-2H3
InChIKeyMKKDFCMSCNMJRA-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.85
Rot. Bonds1

About 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one

2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one (PubChem CID 114553404) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one
PubChem CID114553404
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one
SMILESCC1CC(C)CC(n2ncc(I)cc2=O)C1
InChIInChI=1S/C12H17IN2O/c1-8-3-9(2)5-11(4-8)15-12(16)6-10(13)7-14-15/h6-9,11H,3-5H2,1-2H3
InChIKeyMKKDFCMSCNMJRA-UHFFFAOYSA-N
XLogP2.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-Cyclohexylethyl)-5-iodopyridazin-3-one
CID 117793727
2-(3,3,5,5-Tetramethylcyclohexyl)pyridazin-3-one
CID 118413847
2-[2-[(1S,3R)-3-methylcyclohexyl]ethyl]pyridazin-3-one
CID 99844093
2-[2-[(1S,3S)-3-methylcyclohexyl]ethyl]pyridazin-3-one
CID 99844094
2-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyridazin-3-one
CID 99844095
2-[2-[(1R,3S)-3-methylcyclohexyl]ethyl]pyridazin-3-one
CID 99844096
2-(2-Ethylcyclohexyl)-5-iodopyridazin-3-one
CID 114553311
2-(2-Ethylhexyl)-5-iodopyridazin-3-one
CID 114553316
2-(4-Ethylcyclohexyl)-5-iodopyridazin-3-one
CID 114553405
2-(3,4-Dimethylcyclohexyl)-5-iodopyridazin-3-one
CID 114553520
5-Iodo-2-(4-methylcyclohexyl)pyridazin-3-one
CID 114553569
5-Iodo-2-(3-methylcyclohexyl)pyridazin-3-one
CID 114553576

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one (CID 114553404) is 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one is CC1CC(C)CC(n2ncc(I)cc2=O)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one?
The InChIKey is MKKDFCMSCNMJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-8-3-9(2)5-11(4-8)15-12(16)6-10(13)7-14-15/h6-9,11H,3-5H2,1-2H3.
What are the key properties of 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one?
2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one has a molecular weight of 332.19 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).