1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile

C11H12BrN3 — CID 57072014

IUPAC1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile
SMILESN#CC1(Br)CCCCC1c1cnccn1
InChIInChI=1S/C11H12BrN3/c12-11(8-13)4-2-1-3-9(11)10-7-14-5-6-15-10/h5-7,9H,1-4H2
InChIKeyXVNAXLWREHYBRV-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.79
Rot. Bonds1

About 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile

1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile (PubChem CID 57072014) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile
PubChem CID57072014
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile
SMILESN#CC1(Br)CCCCC1c1cnccn1
InChIInChI=1S/C11H12BrN3/c12-11(8-13)4-2-1-3-9(11)10-7-14-5-6-15-10/h5-7,9H,1-4H2
InChIKeyXVNAXLWREHYBRV-UHFFFAOYSA-N
XLogP2.79
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Cyclohexylmethyl)pyrazine
CID 16204532
2-Cyclohexylpyrazine
CID 14468553
2-Bromo-6-(cyclohexyl)pyrazine
CID 45788313
2-Bromo-2-methyl-3-pyrazin-2-ylpropanenitrile
CID 57161926
5-Bromo-2-pyrazin-2-ylpentanenitrile
CID 57198860
2-Bromo-2-cyclohexyl-2-pyrazin-2-ylacetonitrile
CID 57218631
2-[(2-Ethylcyclohexyl)methyl]pyrazine
CID 70536080
5-Bromo-5-pyrazin-2-ylpentanenitrile
CID 70549752
3-Methyl-2-pyrazin-2-ylbutanenitrile
CID 83694825
2-(2-Methylidenecyclohexyl)pyrazine
CID 123937147
1-(Pyrazin-2-yl)cyclohexane-1-carbonitrile
CID 130544094
2-(1-Cyclohexylethyl)pyrazine
CID 12275594

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile (CID 57072014) is 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile is N#CC1(Br)CCCCC1c1cnccn1.
What is the InChIKey of 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile?
The InChIKey is XVNAXLWREHYBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c12-11(8-13)4-2-1-3-9(11)10-7-14-5-6-15-10/h5-7,9H,1-4H2.
What are the key properties of 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile?
1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile has a molecular weight of 266.14 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-pyrazin-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 57072014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).