3-methyl-1H-pyridazin-6-one;hydrate

C5H8N2O2 — CID 2774632

IUPAC3-methyl-1H-pyridazin-6-one;hydrate
SMILESCc1ccc(=O)[nH]n1.O
InChIInChI=1S/C5H6N2O.H2O/c1-4-2-3-5(8)7-6-4;/h2-3H,1H3,(H,7,8);1H2
InChIKeyDPIVSCHNBCFVEA-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.75
Rot. Bonds

About 3-methyl-1H-pyridazin-6-one;hydrate

3-methyl-1H-pyridazin-6-one;hydrate (PubChem CID 2774632) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methyl-1H-pyridazin-6-one;hydrate.

Molecular Properties

Compound Name3-methyl-1H-pyridazin-6-one;hydrate
PubChem CID2774632
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name3-methyl-1H-pyridazin-6-one;hydrate
SMILESCc1ccc(=O)[nH]n1.O
InChIInChI=1S/C5H6N2O.H2O/c1-4-2-3-5(8)7-6-4;/h2-3H,1H3,(H,7,8);1H2
InChIKeyDPIVSCHNBCFVEA-UHFFFAOYSA-N
XLogP-0.75
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-pyridazin-6-one;hydrate?
The IUPAC name of 3-methyl-1H-pyridazin-6-one;hydrate (CID 2774632) is 3-methyl-1H-pyridazin-6-one;hydrate.
What is the SMILES notation for 3-methyl-1H-pyridazin-6-one;hydrate?
The canonical SMILES for 3-methyl-1H-pyridazin-6-one;hydrate is Cc1ccc(=O)[nH]n1.O.
What is the InChIKey of 3-methyl-1H-pyridazin-6-one;hydrate?
The InChIKey is DPIVSCHNBCFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.H2O/c1-4-2-3-5(8)7-6-4;/h2-3H,1H3,(H,7,8);1H2.
What are the key properties of 3-methyl-1H-pyridazin-6-one;hydrate?
3-methyl-1H-pyridazin-6-one;hydrate has a molecular weight of 128.13 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyridazin-6-one;hydrate is sourced from PubChem (CID 2774632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).