1-isocyano-2-(isocyanomethyl)butane

C7H10N2 — CID 164991616

IUPAC1-isocyano-2-(isocyanomethyl)butane
SMILES[C-]#[N+]CC(CC)C[N+]#[C-]
InChIInChI=1S/C7H10N2/c1-4-7(5-8-2)6-9-3/h7H,4-6H2,1H3
InChIKeyMOXOSDNQVNPTHL-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.85
Rot. Bonds3

About 1-isocyano-2-(isocyanomethyl)butane

1-isocyano-2-(isocyanomethyl)butane (PubChem CID 164991616) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 1-isocyano-2-(isocyanomethyl)butane.

Molecular Properties

Compound Name1-isocyano-2-(isocyanomethyl)butane
PubChem CID164991616
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name1-isocyano-2-(isocyanomethyl)butane
SMILES[C-]#[N+]CC(CC)C[N+]#[C-]
InChIInChI=1S/C7H10N2/c1-4-7(5-8-2)6-9-3/h7H,4-6H2,1H3
InChIKeyMOXOSDNQVNPTHL-UHFFFAOYSA-N
XLogP1.85
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.85
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-(isocyanomethyl)butane?
The IUPAC name of 1-isocyano-2-(isocyanomethyl)butane (CID 164991616) is 1-isocyano-2-(isocyanomethyl)butane.
What is the SMILES notation for 1-isocyano-2-(isocyanomethyl)butane?
The canonical SMILES for 1-isocyano-2-(isocyanomethyl)butane is [C-]#[N+]CC(CC)C[N+]#[C-].
What is the InChIKey of 1-isocyano-2-(isocyanomethyl)butane?
The InChIKey is MOXOSDNQVNPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c1-4-7(5-8-2)6-9-3/h7H,4-6H2,1H3.
What are the key properties of 1-isocyano-2-(isocyanomethyl)butane?
1-isocyano-2-(isocyanomethyl)butane has a molecular weight of 122.17 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-(isocyanomethyl)butane is sourced from PubChem (CID 164991616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).