2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one

C12H18N2O2 — CID 99843558

IUPAC2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
SMILESCC1CCC(O)(Cn2ncccc2=O)CC1
InChIInChI=1S/C12H18N2O2/c1-10-4-6-12(16,7-5-10)9-14-11(15)3-2-8-13-14/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyFGTYQQRNJHSWRH-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.18
Rot. Bonds2

About 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one

2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one (PubChem CID 99843558) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
PubChem CID99843558
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
SMILESCC1CCC(O)(Cn2ncccc2=O)CC1
InChIInChI=1S/C12H18N2O2/c1-10-4-6-12(16,7-5-10)9-14-11(15)3-2-8-13-14/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyFGTYQQRNJHSWRH-UHFFFAOYSA-N
XLogP1.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
The IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one (CID 99843558) is 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one.
What is the SMILES notation for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
The canonical SMILES for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one is CC1CCC(O)(Cn2ncccc2=O)CC1.
What is the InChIKey of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
The InChIKey is FGTYQQRNJHSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10-4-6-12(16,7-5-10)9-14-11(15)3-2-8-13-14/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one has a molecular weight of 222.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one is sourced from PubChem (CID 99843558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).