1-isocyano-2-methylpropane;molecular hydrogen

C5H11N — CID 159124007

IUPAC1-isocyano-2-methylpropane;molecular hydrogen
SMILES[C-]#[N+]CC(C)C.[H][H]
InChIInChI=1S/C5H9N.H2/c1-5(2)4-6-3;/h5H,4H2,1-2H3;1H
InChIKeyKGBCRIMLKJLCBK-UHFFFAOYSA-N
MW85.15 g/mol
LogP1.81
Rot. Bonds1

About 1-isocyano-2-methylpropane;molecular hydrogen

1-isocyano-2-methylpropane;molecular hydrogen (PubChem CID 159124007) has the molecular formula C5H11N and a molecular weight of 85.15 g/mol. Its IUPAC name is 1-isocyano-2-methylpropane;molecular hydrogen.

Molecular Properties

Compound Name1-isocyano-2-methylpropane;molecular hydrogen
PubChem CID159124007
Molecular FormulaC5H11N
Molecular Weight85.15 g/mol
Exact Mass85.09
IUPAC Name1-isocyano-2-methylpropane;molecular hydrogen
SMILES[C-]#[N+]CC(C)C.[H][H]
InChIInChI=1S/C5H9N.H2/c1-5(2)4-6-3;/h5H,4H2,1-2H3;1H
InChIKeyKGBCRIMLKJLCBK-UHFFFAOYSA-N
XLogP1.81
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-isocyano-2-methylpropane;molecular hydrogen?
The IUPAC name of 1-isocyano-2-methylpropane;molecular hydrogen (CID 159124007) is 1-isocyano-2-methylpropane;molecular hydrogen.
What is the SMILES notation for 1-isocyano-2-methylpropane;molecular hydrogen?
The canonical SMILES for 1-isocyano-2-methylpropane;molecular hydrogen is [C-]#[N+]CC(C)C.[H][H].
What is the InChIKey of 1-isocyano-2-methylpropane;molecular hydrogen?
The InChIKey is KGBCRIMLKJLCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.H2/c1-5(2)4-6-3;/h5H,4H2,1-2H3;1H.
What are the key properties of 1-isocyano-2-methylpropane;molecular hydrogen?
1-isocyano-2-methylpropane;molecular hydrogen has a molecular weight of 85.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methylpropane;molecular hydrogen is sourced from PubChem (CID 159124007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).