dimethylcyanamide;2-isocyano-2-methylpropanenitrile

C8H12N4 — CID 162210745

IUPACdimethylcyanamide;2-isocyano-2-methylpropanenitrile
SMILESCN(C)C#N.[C-]#[N+]C(C)(C)C#N
InChIInChI=1S/C5H6N2.C3H6N2/c1-5(2,4-6)7-3;1-5(2)3-4/h1-2H3;1-2H3
InChIKeyZSUREIKCMHIRCA-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.24
Rot. Bonds

About dimethylcyanamide;2-isocyano-2-methylpropanenitrile

dimethylcyanamide;2-isocyano-2-methylpropanenitrile (PubChem CID 162210745) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is dimethylcyanamide;2-isocyano-2-methylpropanenitrile.

Molecular Properties

Compound Namedimethylcyanamide;2-isocyano-2-methylpropanenitrile
PubChem CID162210745
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Namedimethylcyanamide;2-isocyano-2-methylpropanenitrile
SMILESCN(C)C#N.[C-]#[N+]C(C)(C)C#N
InChIInChI=1S/C5H6N2.C3H6N2/c1-5(2,4-6)7-3;1-5(2)3-4/h1-2H3;1-2H3
InChIKeyZSUREIKCMHIRCA-UHFFFAOYSA-N
XLogP1.24
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethylcyanamide;2-isocyano-2-methylpropanenitrile?
The IUPAC name of dimethylcyanamide;2-isocyano-2-methylpropanenitrile (CID 162210745) is dimethylcyanamide;2-isocyano-2-methylpropanenitrile.
What is the SMILES notation for dimethylcyanamide;2-isocyano-2-methylpropanenitrile?
The canonical SMILES for dimethylcyanamide;2-isocyano-2-methylpropanenitrile is CN(C)C#N.[C-]#[N+]C(C)(C)C#N.
What is the InChIKey of dimethylcyanamide;2-isocyano-2-methylpropanenitrile?
The InChIKey is ZSUREIKCMHIRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.C3H6N2/c1-5(2,4-6)7-3;1-5(2)3-4/h1-2H3;1-2H3.
What are the key properties of dimethylcyanamide;2-isocyano-2-methylpropanenitrile?
dimethylcyanamide;2-isocyano-2-methylpropanenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcyanamide;2-isocyano-2-methylpropanenitrile is sourced from PubChem (CID 162210745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).