1-isocyano-2-methylpropane

C5H9N — CID 3045270

IUPAC1-isocyano-2-methylpropane
SMILES[C-]#[N+]CC(C)C
InChIInChI=1S/C5H9N/c1-5(2)4-6-3/h5H,4H2,1-2H3
InChIKeySSWVVEYZXQCZNK-UHFFFAOYSA-N
MW83.13 g/mol
LogP1.56
Rot. Bonds1

About 1-isocyano-2-methylpropane

1-isocyano-2-methylpropane (PubChem CID 3045270) has the molecular formula C5H9N and a molecular weight of 83.13 g/mol. Its IUPAC name is 1-isocyano-2-methylpropane.

Molecular Properties

Compound Name1-isocyano-2-methylpropane
PubChem CID3045270
Molecular FormulaC5H9N
Molecular Weight83.13 g/mol
Exact Mass83.07
IUPAC Name1-isocyano-2-methylpropane
SMILES[C-]#[N+]CC(C)C
InChIInChI=1S/C5H9N/c1-5(2)4-6-3/h5H,4H2,1-2H3
InChIKeySSWVVEYZXQCZNK-UHFFFAOYSA-N
XLogP1.56
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.13
LogP ≤ 51.56
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?
The IUPAC name of 1-isocyano-2-methylpropane (CID 3045270) is 1-isocyano-2-methylpropane.
What is the SMILES notation for 1-isocyano-2-methylpropane?
The canonical SMILES for 1-isocyano-2-methylpropane is [C-]#[N+]CC(C)C.
What is the InChIKey of 1-isocyano-2-methylpropane?
The InChIKey is SSWVVEYZXQCZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N/c1-5(2)4-6-3/h5H,4H2,1-2H3.
What are the key properties of 1-isocyano-2-methylpropane?
1-isocyano-2-methylpropane has a molecular weight of 83.13 g/mol, XLogP of 1.56, 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 is sourced from PubChem (CID 3045270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).