2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile

C10H8N4 — CID 789811

IUPAC2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile
SMILESCn1cccc/c1=N\C=C(C#N)C#N
InChIInChI=1S/C10H8N4/c1-14-5-3-2-4-10(14)13-8-9(6-11)7-12/h2-5,8H,1H3/b13-10+
InChIKeyGQDJECSPWVTPGJ-JLHYYAGUSA-N
MW184.20 g/mol
LogP0.86
Rot. Bonds1

About 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile

2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile (PubChem CID 789811) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile
PubChem CID789811
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile
SMILESCn1cccc/c1=N\C=C(C#N)C#N
InChIInChI=1S/C10H8N4/c1-14-5-3-2-4-10(14)13-8-9(6-11)7-12/h2-5,8H,1H3/b13-10+
InChIKeyGQDJECSPWVTPGJ-JLHYYAGUSA-N
XLogP0.86
TPSA64.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile (CID 789811) is 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile is Cn1cccc/c1=N\C=C(C#N)C#N.
What is the InChIKey of 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile?
The InChIKey is GQDJECSPWVTPGJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C10H8N4/c1-14-5-3-2-4-10(14)13-8-9(6-11)7-12/h2-5,8H,1H3/b13-10+.
What are the key properties of 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile?
2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile has a molecular weight of 184.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-2-pyridinylidene)amino]methylidene]propanedinitrile is sourced from PubChem (CID 789811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).