(4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine

C12H17N — CID 123601460

IUPAC(4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine
SMILESC=C1C/C=C\C=C(C(C)(C)C)/C=N\1
InChIInChI=1S/C12H17N/c1-10-7-5-6-8-11(9-13-10)12(2,3)4/h5-6,8-9H,1,7H2,2-4H3/b6-5-,11-8+,13-9-
InChIKeyJAYXEKFCRAGIPE-QSBLUNTNSA-N
MW175.27 g/mol
LogP3.50
Rot. Bonds

About (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine

(4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine (PubChem CID 123601460) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine.

Molecular Properties

Compound Name(4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine
PubChem CID123601460
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine
SMILESC=C1C/C=C\C=C(C(C)(C)C)/C=N\1
InChIInChI=1S/C12H17N/c1-10-7-5-6-8-11(9-13-10)12(2,3)4/h5-6,8-9H,1,7H2,2-4H3/b6-5-,11-8+,13-9-
InChIKeyJAYXEKFCRAGIPE-QSBLUNTNSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine?
The IUPAC name of (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine (CID 123601460) is (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine.
What is the SMILES notation for (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine?
The canonical SMILES for (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine is C=C1C/C=C\C=C(C(C)(C)C)/C=N\1.
What is the InChIKey of (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine?
The InChIKey is JAYXEKFCRAGIPE-QSBLUNTNSA-N. The full InChI is InChI=1S/C12H17N/c1-10-7-5-6-8-11(9-13-10)12(2,3)4/h5-6,8-9H,1,7H2,2-4H3/b6-5-,11-8+,13-9-.
What are the key properties of (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine?
(4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine has a molecular weight of 175.27 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-7-tert-butyl-2-methylidene-3H-azocine is sourced from PubChem (CID 123601460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).