2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile

C12H14BrN3 — CID 57218631

IUPAC2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile
SMILESN#CC(Br)(c1cnccn1)C1CCCCC1
InChIInChI=1S/C12H14BrN3/c13-12(9-14,10-4-2-1-3-5-10)11-8-15-6-7-16-11/h6-8,10H,1-5H2
InChIKeyHSFLTXDITTZWFZ-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.17
Rot. Bonds2

About 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile

2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile (PubChem CID 57218631) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile.

Molecular Properties

Compound Name2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile
PubChem CID57218631
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile
SMILESN#CC(Br)(c1cnccn1)C1CCCCC1
InChIInChI=1S/C12H14BrN3/c13-12(9-14,10-4-2-1-3-5-10)11-8-15-6-7-16-11/h6-8,10H,1-5H2
InChIKeyHSFLTXDITTZWFZ-UHFFFAOYSA-N
XLogP3.17
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Cyclohexylmethyl)pyrazine
CID 16204532
2-Cyclohexyl-3-fluoropyrazine
CID 58326423
2-[(1-Fluorocyclohexyl)methyl]pyrazine
CID 170152058
1-(3-Bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile
CID 176913485
2-Cyclohexylpyrazine
CID 14468553
2-Methyl-5-(4-methylcyclohexyl)pyrazine
CID 23588709
2-Cyclohexyl-5-methylpyrazine
CID 45099667
2-Bromo-6-(cyclohexyl)pyrazine
CID 45788313
1-Bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile
CID 57072014
2-Bromo-2-methyl-3-pyrazin-2-ylpropanenitrile
CID 57161926
5-Bromo-2-pyrazin-2-ylpentanenitrile
CID 57198860
1-(4-Oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile
CID 68860352

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile?
The IUPAC name of 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile (CID 57218631) is 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile.
What is the SMILES notation for 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile?
The canonical SMILES for 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile is N#CC(Br)(c1cnccn1)C1CCCCC1.
What is the InChIKey of 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile?
The InChIKey is HSFLTXDITTZWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c13-12(9-14,10-4-2-1-3-5-10)11-8-15-6-7-16-11/h6-8,10H,1-5H2.
What are the key properties of 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile?
2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile has a molecular weight of 280.17 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile is sourced from PubChem (CID 57218631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).