3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one

C12H14N2O — CID 153393787

IUPAC3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1C=CC=C(C2=NNC(=O)CC2)C=C1
InChIInChI=1S/C12H14N2O/c1-9-3-2-4-10(6-5-9)11-7-8-12(15)14-13-11/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyFOMQQMWGPLDSSM-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.94
Rot. Bonds1

About 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one

3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 153393787) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID153393787
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1C=CC=C(C2=NNC(=O)CC2)C=C1
InChIInChI=1S/C12H14N2O/c1-9-3-2-4-10(6-5-9)11-7-8-12(15)14-13-11/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyFOMQQMWGPLDSSM-UHFFFAOYSA-N
XLogP1.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 155485908
5-[(3E,5Z)-6-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-3,4-diazabicyclo[4.1.0]hepta-4,6-dien-2-one
CID 153647452
(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
CID 59887976
4-methyl-3-(4-methylcyclohexa-1,3-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 68248453
4-Prop-1-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 69193772
3-(Pent-3-en-1-yl)-1H-pyrazol-5(4H)-one
CID 69488772
3H-Pyrazol-3-one, 2,4-dihydro-5-(3-pentenyl)-
CID 69488774
5-Methyl-2,3a-dihydroindazol-3-one
CID 126714855
4-Propan-2-yl-2,7a-dihydrocyclopenta[d]pyridazin-1-one
CID 134578028
2,4-Dihydrocyclohepta[c]pyridazin-3-one
CID 140248005
ethane;ethene;2-methylcyclohexen-1-amine;4-methyl-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-4,5-dihydro-1H-pyridazin-6-one
CID 141844014
[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate
CID 142082412

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 153393787) is 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is CC1C=CC=C(C2=NNC(=O)CC2)C=C1.
What is the InChIKey of 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FOMQQMWGPLDSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-3-2-4-10(6-5-9)11-7-8-12(15)14-13-11/h2-6,9H,7-8H2,1H3,(H,14,15).
What are the key properties of 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 202.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 153393787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).