4-tert-butyl-1-isocyanocyclohexene

C11H17N — CID 10866660

IUPAC4-tert-butyl-1-isocyanocyclohexene
SMILES[C-]#[N+]C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H17N/c1-11(2,3)9-5-7-10(12-4)8-6-9/h7,9H,5-6,8H2,1-3H3
InChIKeyZPNWQKZRUNADPQ-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.64
Rot. Bonds

About 4-tert-butyl-1-isocyanocyclohexene

4-tert-butyl-1-isocyanocyclohexene (PubChem CID 10866660) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 4-tert-butyl-1-isocyanocyclohexene.

Molecular Properties

Compound Name4-tert-butyl-1-isocyanocyclohexene
PubChem CID10866660
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name4-tert-butyl-1-isocyanocyclohexene
SMILES[C-]#[N+]C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H17N/c1-11(2,3)9-5-7-10(12-4)8-6-9/h7,9H,5-6,8H2,1-3H3
InChIKeyZPNWQKZRUNADPQ-UHFFFAOYSA-N
XLogP3.64
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.64
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 4-tert-butyl-1-isocyanocyclohexene?
The IUPAC name of 4-tert-butyl-1-isocyanocyclohexene (CID 10866660) is 4-tert-butyl-1-isocyanocyclohexene.
What is the SMILES notation for 4-tert-butyl-1-isocyanocyclohexene?
The canonical SMILES for 4-tert-butyl-1-isocyanocyclohexene is [C-]#[N+]C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-isocyanocyclohexene?
The InChIKey is ZPNWQKZRUNADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-11(2,3)9-5-7-10(12-4)8-6-9/h7,9H,5-6,8H2,1-3H3.
What are the key properties of 4-tert-butyl-1-isocyanocyclohexene?
4-tert-butyl-1-isocyanocyclohexene has a molecular weight of 163.26 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-isocyanocyclohexene is sourced from PubChem (CID 10866660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).