(2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane

C9H17BrN2 — CID 170208209

IUPAC(2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane
SMILESC=C1CC(Br)NC[C@@H](C)N(C)C1
InChIInChI=1S/C9H17BrN2/c1-7-4-9(10)11-5-8(2)12(3)6-7/h8-9,11H,1,4-6H2,2-3H3/t8-,9?/m1/s1
InChIKeyXIIFTOIBTZUKTB-VEDVMXKPSA-N
MW233.15 g/mol
LogP1.58
Rot. Bonds

About (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane

(2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane (PubChem CID 170208209) has the molecular formula C9H17BrN2 and a molecular weight of 233.15 g/mol. Its IUPAC name is (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane.

Molecular Properties

Compound Name(2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane
PubChem CID170208209
Molecular FormulaC9H17BrN2
Molecular Weight233.15 g/mol
Exact Mass232.06
IUPAC Name(2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane
SMILESC=C1CC(Br)NC[C@@H](C)N(C)C1
InChIInChI=1S/C9H17BrN2/c1-7-4-9(10)11-5-8(2)12(3)6-7/h8-9,11H,1,4-6H2,2-3H3/t8-,9?/m1/s1
InChIKeyXIIFTOIBTZUKTB-VEDVMXKPSA-N
XLogP1.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane?
The IUPAC name of (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane (CID 170208209) is (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane.
What is the SMILES notation for (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane?
The canonical SMILES for (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane is C=C1CC(Br)NC[C@@H](C)N(C)C1.
What is the InChIKey of (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane?
The InChIKey is XIIFTOIBTZUKTB-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H17BrN2/c1-7-4-9(10)11-5-8(2)12(3)6-7/h8-9,11H,1,4-6H2,2-3H3/t8-,9?/m1/s1.
What are the key properties of (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane?
(2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane has a molecular weight of 233.15 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-bromo-1,2-dimethyl-7-methylidene-1,4-diazocane is sourced from PubChem (CID 170208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).