1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane

C11H17N — CID 159976296

IUPAC1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane
SMILES[C-]#[N+]C12CCC(CC(C)C)(C1)C2
InChIInChI=1S/C11H17N/c1-9(2)6-10-4-5-11(7-10,8-10)12-3/h9H,4-8H2,1-2H3
InChIKeyOFEXWTLMNSYXKU-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.26
Rot. Bonds2

About 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane

1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane (PubChem CID 159976296) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane
PubChem CID159976296
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane
SMILES[C-]#[N+]C12CCC(CC(C)C)(C1)C2
InChIInChI=1S/C11H17N/c1-9(2)6-10-4-5-11(7-10,8-10)12-3/h9H,4-8H2,1-2H3
InChIKeyOFEXWTLMNSYXKU-UHFFFAOYSA-N
XLogP3.26
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.26
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-4-(2-methylpropyl)bicyclo[2.1.1]hexane?
The IUPAC name of 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane (CID 159976296) is 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane.
What is the SMILES notation for 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane?
The canonical SMILES for 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane is [C-]#[N+]C12CCC(CC(C)C)(C1)C2.
What is the InChIKey of 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane?
The InChIKey is OFEXWTLMNSYXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9(2)6-10-4-5-11(7-10,8-10)12-3/h9H,4-8H2,1-2H3.
What are the key properties of 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane?
1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane has a molecular weight of 163.26 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-(2-methylpropyl)bicyclo[2.1.1]hexane is sourced from PubChem (CID 159976296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).