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

C16H26N2O2 — CID 111476764

IUPAC6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
SMILESCC1CCC(O)(Cn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C16H26N2O2/c1-12-7-9-16(20,10-8-12)11-18-14(19)6-5-13(17-18)15(2,3)4/h5-6,12,20H,7-11H2,1-4H3
InChIKeyGVLSNCZVZUCNNH-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.48
Rot. Bonds2

About 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one

6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one (PubChem CID 111476764) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
PubChem CID111476764
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
SMILESCC1CCC(O)(Cn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C16H26N2O2/c1-12-7-9-16(20,10-8-12)11-18-14(19)6-5-13(17-18)15(2,3)4/h5-6,12,20H,7-11H2,1-4H3
InChIKeyGVLSNCZVZUCNNH-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-Hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 109394027
6-[2-(1-Hydroxy-4-methylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 69968395
6-[2-(1-Hydroxy-4,4-dimethylcyclohexyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202636
N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 64866558
N-[(1-hydroxycyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65113562
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65119314
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 65119501
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65119991
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 65120065
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65123783
6-Tert-butyl-2-[(1-hydroxycyclohexyl)methyl]pyridazin-3-one
CID 110928564
2-[(1-Hydroxycyclohexyl)methyl]-6-methylpyridazin-3-one
CID 110929773

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one (CID 111476764) is 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one is CC1CCC(O)(Cn2nc(C(C)(C)C)ccc2=O)CC1.
What is the InChIKey of 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
The InChIKey is GVLSNCZVZUCNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-7-9-16(20,10-8-12)11-18-14(19)6-5-13(17-18)15(2,3)4/h5-6,12,20H,7-11H2,1-4H3.
What are the key properties of 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one?
6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one has a molecular weight of 278.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one is sourced from PubChem (CID 111476764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).