3-[(6-ethylpyridazin-3-yl)amino]propanenitrile

C9H12N4 — CID 116971907

IUPAC3-[(6-ethylpyridazin-3-yl)amino]propanenitrile
SMILESCCc1ccc(NCCC#N)nn1
InChIInChI=1S/C9H12N4/c1-2-8-4-5-9(13-12-8)11-7-3-6-10/h4-5H,2-3,7H2,1H3,(H,11,13)
InChIKeyRIWGQOOCZVRQKF-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.36
Rot. Bonds4

About 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile

3-[(6-ethylpyridazin-3-yl)amino]propanenitrile (PubChem CID 116971907) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-ethylpyridazin-3-yl)amino]propanenitrile
PubChem CID116971907
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-[(6-ethylpyridazin-3-yl)amino]propanenitrile
SMILESCCc1ccc(NCCC#N)nn1
InChIInChI=1S/C9H12N4/c1-2-8-4-5-9(13-12-8)11-7-3-6-10/h4-5H,2-3,7H2,1H3,(H,11,13)
InChIKeyRIWGQOOCZVRQKF-UHFFFAOYSA-N
XLogP1.36
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile?
The IUPAC name of 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile (CID 116971907) is 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile is CCc1ccc(NCCC#N)nn1.
What is the InChIKey of 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile?
The InChIKey is RIWGQOOCZVRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-2-8-4-5-9(13-12-8)11-7-3-6-10/h4-5H,2-3,7H2,1H3,(H,11,13).
What are the key properties of 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile?
3-[(6-ethylpyridazin-3-yl)amino]propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethylpyridazin-3-yl)amino]propanenitrile is sourced from PubChem (CID 116971907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).