2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile

C8H10BrNO — CID 101065261

IUPAC2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile
SMILESN#CC(Br)C1(O)C=CCCC1
InChIInChI=1S/C8H10BrNO/c9-7(6-10)8(11)4-2-1-3-5-8/h2,4,7,11H,1,3,5H2
InChIKeyZWYMXDFKSAFQSS-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.74
Rot. Bonds1

About 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile

2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile (PubChem CID 101065261) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile
PubChem CID101065261
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile
SMILESN#CC(Br)C1(O)C=CCCC1
InChIInChI=1S/C8H10BrNO/c9-7(6-10)8(11)4-2-1-3-5-8/h2,4,7,11H,1,3,5H2
InChIKeyZWYMXDFKSAFQSS-UHFFFAOYSA-N
XLogP1.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.74
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'}

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Related Compounds

5-Bromo-6-hydroxy-6-propylcyclohexa-2,4-diene-1-carbonitrile
CID 177749608
2-(2-Bromo-1-hydroxycyclopent-2-en-1-yl)acetonitrile
CID 10774452
4-Bromo-2-(1-hydroxy-2-methylcyclohex-2-en-1-yl)pent-4-enenitrile
CID 12931920

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile?
The IUPAC name of 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile (CID 101065261) is 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile?
The canonical SMILES for 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile is N#CC(Br)C1(O)C=CCCC1.
What is the InChIKey of 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile?
The InChIKey is ZWYMXDFKSAFQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO/c9-7(6-10)8(11)4-2-1-3-5-8/h2,4,7,11H,1,3,5H2.
What are the key properties of 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile?
2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile has a molecular weight of 216.08 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(1-hydroxycyclohex-2-en-1-yl)acetonitrile is sourced from PubChem (CID 101065261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).