3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

C12H19N3O3 — CID 107406289

IUPAC3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1(O)CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C12H19N3O3/c1-12(18)5-2-7-15(8-6-12)11(17)9-3-4-10(16)14-13-9/h18H,2-8H2,1H3,(H,14,16)
InChIKeyZBEQHWTWFVHCHX-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.02
Rot. Bonds1

About 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 107406289) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID107406289
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1(O)CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C12H19N3O3/c1-12(18)5-2-7-15(8-6-12)11(17)9-3-4-10(16)14-13-9/h18H,2-8H2,1H3,(H,14,16)
InChIKeyZBEQHWTWFVHCHX-UHFFFAOYSA-N
XLogP0.02
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (CID 107406289) is 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is CC1(O)CCCN(C(=O)C2=NNC(=O)CC2)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZBEQHWTWFVHCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(18)5-2-7-15(8-6-12)11(17)9-3-4-10(16)14-13-9/h18H,2-8H2,1H3,(H,14,16).
What are the key properties of 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 107406289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).