1-bromocyclooctane-1-carbonitrile

C9H14BrN — CID 83086716

IUPAC1-bromocyclooctane-1-carbonitrile
SMILESN#CC1(Br)CCCCCCC1
InChIInChI=1S/C9H14BrN/c10-9(8-11)6-4-2-1-3-5-7-9/h1-7H2
InChIKeyLUGVWGWYQZLLPY-UHFFFAOYSA-N
MW216.12 g/mol
LogP3.39
Rot. Bonds

About 1-bromocyclooctane-1-carbonitrile

1-bromocyclooctane-1-carbonitrile (PubChem CID 83086716) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 1-bromocyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-bromocyclooctane-1-carbonitrile
PubChem CID83086716
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name1-bromocyclooctane-1-carbonitrile
SMILESN#CC1(Br)CCCCCCC1
InChIInChI=1S/C9H14BrN/c10-9(8-11)6-4-2-1-3-5-7-9/h1-7H2
InChIKeyLUGVWGWYQZLLPY-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromocyclooctane-1-carbonitrile?
The IUPAC name of 1-bromocyclooctane-1-carbonitrile (CID 83086716) is 1-bromocyclooctane-1-carbonitrile.
What is the SMILES notation for 1-bromocyclooctane-1-carbonitrile?
The canonical SMILES for 1-bromocyclooctane-1-carbonitrile is N#CC1(Br)CCCCCCC1.
What is the InChIKey of 1-bromocyclooctane-1-carbonitrile?
The InChIKey is LUGVWGWYQZLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN/c10-9(8-11)6-4-2-1-3-5-7-9/h1-7H2.
What are the key properties of 1-bromocyclooctane-1-carbonitrile?
1-bromocyclooctane-1-carbonitrile has a molecular weight of 216.12 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclooctane-1-carbonitrile is sourced from PubChem (CID 83086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).