3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate

C14H17N3O3 — CID 71461697

IUPAC3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate
SMILESCC1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21.O
InChIInChI=1S/C14H15N3O2.H2O/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10;/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18);1H2
InChIKeyDWQRCMSFOIOESI-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.71
Rot. Bonds1

About 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate

3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate (PubChem CID 71461697) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate.

Molecular Properties

Compound Name3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate
PubChem CID71461697
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate
SMILESCC1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21.O
InChIInChI=1S/C14H15N3O2.H2O/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10;/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18);1H2
InChIKeyDWQRCMSFOIOESI-UHFFFAOYSA-N
XLogP0.71
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate with MolForge

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Related Compounds

Indolidan
CID 5284402
OR-1896
CID 9816296
3-(4-Methylanilino)indol-2-one
CID 135412515
3,3-dimethyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one
CID 10084561
7-Methyl-3-p-tolylimino-1,3-dihydro-indol-2-one
CID 135495650
(3Z)-3-[(2,4,6-trimethylphenyl)imino]-1,3-dihydro-2H-indol-2-one
CID 135406219
2H-Indol-2-one, 5-(1,6-dihydro-6-oxo-3-pyridazinyl)-1,3-dihydro-3,3-dimethyl-
CID 184661
N-(4-{N-[(2-phenylcyclopropyl)carbonyl]ethanehydrazonoyl}phenyl)acetamide
CID 9621764
6-methyl-5-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 9947843
1,3,3-trimethyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)indol-2-one
CID 9994095
5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 13728290
5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 13728294

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate?
The IUPAC name of 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate (CID 71461697) is 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate.
What is the SMILES notation for 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate?
The canonical SMILES for 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate is CC1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21.O.
What is the InChIKey of 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate?
The InChIKey is DWQRCMSFOIOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.H2O/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10;/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18);1H2.
What are the key properties of 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate?
3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate has a molecular weight of 275.31 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one;hydrate is sourced from PubChem (CID 71461697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).