2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one

C17H24N2O2 — CID 62922141

IUPAC2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H24N2O2/c1-11-2-3-16(21)19(18-11)10-15(20)17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,12-15,20H,4-10H2,1H3
InChIKeyLDHIYRLXQQETBK-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.13
Rot. Bonds3

About 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one

2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one (PubChem CID 62922141) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
PubChem CID62922141
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H24N2O2/c1-11-2-3-16(21)19(18-11)10-15(20)17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,12-15,20H,4-10H2,1H3
InChIKeyLDHIYRLXQQETBK-UHFFFAOYSA-N
XLogP2.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one (CID 62922141) is 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
The InChIKey is LDHIYRLXQQETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-2-3-16(21)19(18-11)10-15(20)17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,12-15,20H,4-10H2,1H3.
What are the key properties of 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one has a molecular weight of 288.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-hydroxyethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 62922141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).