4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine

C8H13IN2 — CID 161303069

IUPAC4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine
SMILES[C-]#[N+]C/C(=N\C)C(C)(C)CI
InChIInChI=1S/C8H13IN2/c1-8(2,6-9)7(11-4)5-10-3/h5-6H2,1-2,4H3/b11-7+
InChIKeyOWKOHEAAARPTBM-YRNVUSSQSA-N
MW264.11 g/mol
LogP2.44
Rot. Bonds3

About 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine

4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine (PubChem CID 161303069) has the molecular formula C8H13IN2 and a molecular weight of 264.11 g/mol. Its IUPAC name is 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine.

Molecular Properties

Compound Name4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine
PubChem CID161303069
Molecular FormulaC8H13IN2
Molecular Weight264.11 g/mol
Exact Mass264.01
IUPAC Name4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine
SMILES[C-]#[N+]C/C(=N\C)C(C)(C)CI
InChIInChI=1S/C8H13IN2/c1-8(2,6-9)7(11-4)5-10-3/h5-6H2,1-2,4H3/b11-7+
InChIKeyOWKOHEAAARPTBM-YRNVUSSQSA-N
XLogP2.44
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine?
The IUPAC name of 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine (CID 161303069) is 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine.
What is the SMILES notation for 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine?
The canonical SMILES for 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine is [C-]#[N+]C/C(=N\C)C(C)(C)CI.
What is the InChIKey of 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine?
The InChIKey is OWKOHEAAARPTBM-YRNVUSSQSA-N. The full InChI is InChI=1S/C8H13IN2/c1-8(2,6-9)7(11-4)5-10-3/h5-6H2,1-2,4H3/b11-7+.
What are the key properties of 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine?
4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine has a molecular weight of 264.11 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine is sourced from PubChem (CID 161303069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).