[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate

C13H13N3O2 — CID 142082412

IUPAC[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate
SMILESCC1CC(=O)NN=C1C1=CC=C(OC#N)CC=C1
InChIInChI=1S/C13H13N3O2/c1-9-7-12(17)15-16-13(9)10-3-2-4-11(6-5-10)18-8-14/h2-3,5-6,9H,4,7H2,1H3,(H,15,17)
InChIKeyNPYVWMRGZNVEHH-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.77
Rot. Bonds2

About [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate

[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate (PubChem CID 142082412) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate.

Molecular Properties

Compound Name[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate
PubChem CID142082412
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate
SMILESCC1CC(=O)NN=C1C1=CC=C(OC#N)CC=C1
InChIInChI=1S/C13H13N3O2/c1-9-7-12(17)15-16-13(9)10-3-2-4-11(6-5-10)18-8-14/h2-3,5-6,9H,4,7H2,1H3,(H,15,17)
InChIKeyNPYVWMRGZNVEHH-UHFFFAOYSA-N
XLogP1.77
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-Propan-2-yl-2,7a-dihydrocyclopenta[d]pyridazin-1-one
CID 134578028
3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 153393787
4-methyl-3-(4-methylbenzene-5-id-1-yl)-4,5-dihydro-1H-pyridazin-6-one;yttrium
CID 159997452
2,4,5,5a-Tetrahydro-1,2-benzodiazepin-3-one
CID 163798107

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate?
The IUPAC name of [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate (CID 142082412) is [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate.
What is the SMILES notation for [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate?
The canonical SMILES for [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate is CC1CC(=O)NN=C1C1=CC=C(OC#N)CC=C1.
What is the InChIKey of [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate?
The InChIKey is NPYVWMRGZNVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-7-12(17)15-16-13(9)10-3-2-4-11(6-5-10)18-8-14/h2-3,5-6,9H,4,7H2,1H3,(H,15,17).
What are the key properties of [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate?
[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate has a molecular weight of 243.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohepta-1,3,5-trien-1-yl] cyanate is sourced from PubChem (CID 142082412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).