3-isocyano-2-methylpropanenitrile

C5H6N2 — CID 22084811

IUPAC3-isocyano-2-methylpropanenitrile
SMILES[C-]#[N+]CC(C)C#N
InChIInChI=1S/C5H6N2/c1-5(3-6)4-7-2/h5H,4H2,1H3
InChIKeyMBXHVHMRICNFFE-UHFFFAOYSA-N
MW94.12 g/mol
LogP1.07
Rot. Bonds1

About 3-isocyano-2-methylpropanenitrile

3-isocyano-2-methylpropanenitrile (PubChem CID 22084811) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 3-isocyano-2-methylpropanenitrile.

Molecular Properties

Compound Name3-isocyano-2-methylpropanenitrile
PubChem CID22084811
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name3-isocyano-2-methylpropanenitrile
SMILES[C-]#[N+]CC(C)C#N
InChIInChI=1S/C5H6N2/c1-5(3-6)4-7-2/h5H,4H2,1H3
InChIKeyMBXHVHMRICNFFE-UHFFFAOYSA-N
XLogP1.07
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-methylpropanenitrile?
The IUPAC name of 3-isocyano-2-methylpropanenitrile (CID 22084811) is 3-isocyano-2-methylpropanenitrile.
What is the SMILES notation for 3-isocyano-2-methylpropanenitrile?
The canonical SMILES for 3-isocyano-2-methylpropanenitrile is [C-]#[N+]CC(C)C#N.
What is the InChIKey of 3-isocyano-2-methylpropanenitrile?
The InChIKey is MBXHVHMRICNFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2/c1-5(3-6)4-7-2/h5H,4H2,1H3.
What are the key properties of 3-isocyano-2-methylpropanenitrile?
3-isocyano-2-methylpropanenitrile has a molecular weight of 94.12 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-methylpropanenitrile is sourced from PubChem (CID 22084811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).