6-oxo-1,3-dihydropyridazine-2-carbonitrile

C5H5N3O — CID 19375483

IUPAC6-oxo-1,3-dihydropyridazine-2-carbonitrile
SMILESN#CN1CC=CC(=O)N1
InChIInChI=1S/C5H5N3O/c6-4-8-3-1-2-5(9)7-8/h1-2H,3H2,(H,7,9)
InChIKeyYVONJAYJBRKDJI-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.63
Rot. Bonds

About 6-oxo-1,3-dihydropyridazine-2-carbonitrile

6-oxo-1,3-dihydropyridazine-2-carbonitrile (PubChem CID 19375483) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 6-oxo-1,3-dihydropyridazine-2-carbonitrile.

Molecular Properties

Compound Name6-oxo-1,3-dihydropyridazine-2-carbonitrile
PubChem CID19375483
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name6-oxo-1,3-dihydropyridazine-2-carbonitrile
SMILESN#CN1CC=CC(=O)N1
InChIInChI=1S/C5H5N3O/c6-4-8-3-1-2-5(9)7-8/h1-2H,3H2,(H,7,9)
InChIKeyYVONJAYJBRKDJI-UHFFFAOYSA-N
XLogP-0.63
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1,3-dihydropyridazine-2-carbonitrile?
The IUPAC name of 6-oxo-1,3-dihydropyridazine-2-carbonitrile (CID 19375483) is 6-oxo-1,3-dihydropyridazine-2-carbonitrile.
What is the SMILES notation for 6-oxo-1,3-dihydropyridazine-2-carbonitrile?
The canonical SMILES for 6-oxo-1,3-dihydropyridazine-2-carbonitrile is N#CN1CC=CC(=O)N1.
What is the InChIKey of 6-oxo-1,3-dihydropyridazine-2-carbonitrile?
The InChIKey is YVONJAYJBRKDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c6-4-8-3-1-2-5(9)7-8/h1-2H,3H2,(H,7,9).
What are the key properties of 6-oxo-1,3-dihydropyridazine-2-carbonitrile?
6-oxo-1,3-dihydropyridazine-2-carbonitrile has a molecular weight of 123.11 g/mol, XLogP of -0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1,3-dihydropyridazine-2-carbonitrile is sourced from PubChem (CID 19375483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).