4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile

C8H9N3O2 — CID 24699332

IUPAC4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile
SMILESN#CCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9N3O2/c9-5-1-2-6-11-8(13)4-3-7(12)10-11/h3-4H,1-2,6H2,(H,10,12)
InChIKeyDAPZDLIHANPCFY-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.16
Rot. Bonds3

About 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile

4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile (PubChem CID 24699332) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile
PubChem CID24699332
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile
SMILESN#CCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9N3O2/c9-5-1-2-6-11-8(13)4-3-7(12)10-11/h3-4H,1-2,6H2,(H,10,12)
InChIKeyDAPZDLIHANPCFY-UHFFFAOYSA-N
XLogP-0.16
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
1-(Prop-2-en-1-yl)-1,2-dihydropyridazine-3,6-dione
CID 12843593
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-(3-aminopropyl)-1H-pyridazine-3,6-dione
CID 16783899
2-(4-aminobutyl)-1H-pyridazine-3,6-dione
CID 20114400
2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile
CID 24706856
2-propyl-1H-pyridazine-3,6-dione
CID 39848286

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile?
The IUPAC name of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile (CID 24699332) is 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile.
What is the SMILES notation for 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile?
The canonical SMILES for 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile is N#CCCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile?
The InChIKey is DAPZDLIHANPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-5-1-2-6-11-8(13)4-3-7(12)10-11/h3-4H,1-2,6H2,(H,10,12).
What are the key properties of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile?
4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile has a molecular weight of 179.18 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile is sourced from PubChem (CID 24699332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).