6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one

C17H21N3O3 — CID 23471558

IUPAC6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one
SMILESCN1C(=O)CC(C)(C)c2cc(C3=NNC(=O)CC3CO)ccc21
InChIInChI=1S/C17H21N3O3/c1-17(2)8-15(23)20(3)13-5-4-10(6-12(13)17)16-11(9-21)7-14(22)18-19-16/h4-6,11,21H,7-9H2,1-3H3,(H,18,22)
InChIKeyQXJCNGFEJLUYRL-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.16
Rot. Bonds2

About 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one

6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one (PubChem CID 23471558) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one
PubChem CID23471558
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one
SMILESCN1C(=O)CC(C)(C)c2cc(C3=NNC(=O)CC3CO)ccc21
InChIInChI=1S/C17H21N3O3/c1-17(2)8-15(23)20(3)13-5-4-10(6-12(13)17)16-11(9-21)7-14(22)18-19-16/h4-6,11,21H,7-9H2,1-3H3,(H,18,22)
InChIKeyQXJCNGFEJLUYRL-UHFFFAOYSA-N
XLogP1.16
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one?
The IUPAC name of 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one (CID 23471558) is 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one.
What is the SMILES notation for 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one?
The canonical SMILES for 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one is CN1C(=O)CC(C)(C)c2cc(C3=NNC(=O)CC3CO)ccc21.
What is the InChIKey of 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one?
The InChIKey is QXJCNGFEJLUYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2)8-15(23)20(3)13-5-4-10(6-12(13)17)16-11(9-21)7-14(22)18-19-16/h4-6,11,21H,7-9H2,1-3H3,(H,18,22).
What are the key properties of 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one?
6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one has a molecular weight of 315.37 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-1,4,4-trimethyl-3H-quinolin-2-one is sourced from PubChem (CID 23471558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).