2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile

C6H5N3O2 — CID 86255252

IUPAC2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile
SMILESN#Cc1ccnn(CO)c1=O
InChIInChI=1S/C6H5N3O2/c7-3-5-1-2-8-9(4-10)6(5)11/h1-2,10H,4H2
InChIKeyCANAVTDCEPQUOZ-UHFFFAOYSA-N
MW151.12 g/mol
LogP-0.94
Rot. Bonds1

About 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile

2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile (PubChem CID 86255252) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile
PubChem CID86255252
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile
SMILESN#Cc1ccnn(CO)c1=O
InChIInChI=1S/C6H5N3O2/c7-3-5-1-2-8-9(4-10)6(5)11/h1-2,10H,4H2
InChIKeyCANAVTDCEPQUOZ-UHFFFAOYSA-N
XLogP-0.94
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile (CID 86255252) is 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile is N#Cc1ccnn(CO)c1=O.
What is the InChIKey of 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile?
The InChIKey is CANAVTDCEPQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c7-3-5-1-2-8-9(4-10)6(5)11/h1-2,10H,4H2.
What are the key properties of 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile?
2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 151.12 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 86255252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).