2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile

C6H5N3O2 — CID 24706856

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile
SMILESN#CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C6H5N3O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,4H2,(H,8,10)
InChIKeyIYILNTXCUCGKBC-UHFFFAOYSA-N
MW151.12 g/mol
LogP-0.94
Rot. Bonds1

About 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile

2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile (PubChem CID 24706856) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile
PubChem CID24706856
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile
SMILESN#CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C6H5N3O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,4H2,(H,8,10)
InChIKeyIYILNTXCUCGKBC-UHFFFAOYSA-N
XLogP-0.94
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

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Related Compounds

3-Hydroxy-1-methylpyridazin-6(1H)-one
CID 95157
3,6-Dihydro-3,6-dioxo-1(2H)-pyridazinepropanenitrile
CID 580599
1-Butyl-1,2-dihydro-3,6-pyridazinedione
CID 246498
1-(2-Bromoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
CID 24688547
1-(Prop-2-en-1-yl)-1,2-dihydropyridazine-3,6-dione
CID 12843593
2-(2,2,2-trifluoroethyl)-1H-pyridazine-3,6-dione
CID 138715541
2-(2-Carbamoylethyl)-2,3-dihydro-6-hydroxy-3-oxopyridazine
CID 597095
2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 3595132
6-hydroxy-2-isopropyl-3(2H)-pyridazinone
CID 11378616
2-ethyl-1H-pyridazine-3,6-dione
CID 12289925
1-(2-Aminoethyl)-1,2-dihydropyridazine-3,6-dione
CID 16782851
6-Oxo-1,3-dihydropyridazine-2-carbonitrile
CID 19375483

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile (CID 24706856) is 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile is N#CCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile?
The InChIKey is IYILNTXCUCGKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,4H2,(H,8,10).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile?
2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile has a molecular weight of 151.12 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile is sourced from PubChem (CID 24706856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).