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

C8H9N3O2 — CID 43367400

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9N3O2/c1-6(4-9)5-11-8(13)3-2-7(12)10-11/h2-3,6H,5H2,1H3,(H,10,12)
InChIKeyGYJXMTRSACFQCK-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.30
Rot. Bonds2

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

3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile (PubChem CID 43367400) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile
PubChem CID43367400
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9N3O2/c1-6(4-9)5-11-8(13)3-2-7(12)10-11/h2-3,6H,5H2,1H3,(H,10,12)
InChIKeyGYJXMTRSACFQCK-UHFFFAOYSA-N
XLogP-0.30
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-Dihydro-3,6-dioxo-1(2H)-pyridazinepropanenitrile
CID 580599
1-Butyl-1,2-dihydro-3,6-pyridazinedione
CID 246498
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368079
2-ethyl-1H-pyridazine-3,6-dione
CID 12289925
2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
CID 21446914
2-pentyl-1H-pyridazine-3,6-dione
CID 70599423
2-(2-methylpropyl)-1H-pyridazine-3,6-dione
CID 138715279
2-(4-aminobutyl)-1H-pyridazine-3,6-dione
CID 20114400
4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile
CID 24699332
2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile
CID 24706856
2-propyl-1H-pyridazine-3,6-dione
CID 39848286
N-(2-cyanoethyl)-3-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 43214064

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile (CID 43367400) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile is CC(C#N)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile?
The InChIKey is GYJXMTRSACFQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-6(4-9)5-11-8(13)3-2-7(12)10-11/h2-3,6H,5H2,1H3,(H,10,12).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile?
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile has a molecular weight of 179.18 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 43367400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).