2-(isocyanomethyl)butanedinitrile

C12H10N6 — CID 167605832

IUPAC2-(isocyanomethyl)butanedinitrile
SMILES[C-]#[N+]CC(C#N)CC#N.[C-]#[N+]CC(C#N)CC#N
InChIInChI=1S/2C6H5N3/c2*1-9-5-6(4-8)2-3-7/h2*6H,2,5H2
InChIKeyKJEJQVZVRMYPFE-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.92
Rot. Bonds4

About 2-(isocyanomethyl)butanedinitrile

2-(isocyanomethyl)butanedinitrile (PubChem CID 167605832) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(isocyanomethyl)butanedinitrile.

Molecular Properties

Compound Name2-(isocyanomethyl)butanedinitrile
PubChem CID167605832
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name2-(isocyanomethyl)butanedinitrile
SMILES[C-]#[N+]CC(C#N)CC#N.[C-]#[N+]CC(C#N)CC#N
InChIInChI=1S/2C6H5N3/c2*1-9-5-6(4-8)2-3-7/h2*6H,2,5H2
InChIKeyKJEJQVZVRMYPFE-UHFFFAOYSA-N
XLogP1.92
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(isocyanomethyl)pentanedinitrile
CID 166506092
1-cyano-3-isocyanopropan-2-olate
CID 58288801
pent-4-yne-1,2,5-tricarbonitrile
CID 87163272
2-[(dimethylamino)methyl]butanedinitrile
CID 175439060
(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane
CID 160831653
ethane-1,1,2-tricarbonitrile
CID 534221
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
3-hydroxypentanedi(15N)nitrile
CID 25240589
3,3-dichloropropanenitrile
CID 18537751
3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile
CID 162118134
2-isocyanohexanedinitrile
CID 162506040
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyl)butanedinitrile?
The IUPAC name of 2-(isocyanomethyl)butanedinitrile (CID 167605832) is 2-(isocyanomethyl)butanedinitrile.
What is the SMILES notation for 2-(isocyanomethyl)butanedinitrile?
The canonical SMILES for 2-(isocyanomethyl)butanedinitrile is [C-]#[N+]CC(C#N)CC#N.[C-]#[N+]CC(C#N)CC#N.
What is the InChIKey of 2-(isocyanomethyl)butanedinitrile?
The InChIKey is KJEJQVZVRMYPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5N3/c2*1-9-5-6(4-8)2-3-7/h2*6H,2,5H2.
What are the key properties of 2-(isocyanomethyl)butanedinitrile?
2-(isocyanomethyl)butanedinitrile has a molecular weight of 238.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)butanedinitrile is sourced from PubChem (CID 167605832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).