5-isocyano-3,4-dimethyl-1H-pyridazin-6-one

C7H7N3O — CID 20612300

IUPAC5-isocyano-3,4-dimethyl-1H-pyridazin-6-one
SMILES[C-]#[N+]c1c(C)c(C)n[nH]c1=O
InChIInChI=1S/C7H7N3O/c1-4-5(2)9-10-7(11)6(4)8-3/h1-2H3,(H,10,11)
InChIKeyVYWCBNBMEYROCR-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.94
Rot. Bonds

About 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one

5-isocyano-3,4-dimethyl-1H-pyridazin-6-one (PubChem CID 20612300) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-isocyano-3,4-dimethyl-1H-pyridazin-6-one
PubChem CID20612300
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name5-isocyano-3,4-dimethyl-1H-pyridazin-6-one
SMILES[C-]#[N+]c1c(C)c(C)n[nH]c1=O
InChIInChI=1S/C7H7N3O/c1-4-5(2)9-10-7(11)6(4)8-3/h1-2H3,(H,10,11)
InChIKeyVYWCBNBMEYROCR-UHFFFAOYSA-N
XLogP0.94
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one (CID 20612300) is 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one is [C-]#[N+]c1c(C)c(C)n[nH]c1=O.
What is the InChIKey of 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one?
The InChIKey is VYWCBNBMEYROCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-4-5(2)9-10-7(11)6(4)8-3/h1-2H3,(H,10,11).
What are the key properties of 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one?
5-isocyano-3,4-dimethyl-1H-pyridazin-6-one has a molecular weight of 149.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3,4-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 20612300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).