3-amino-6-(chloromethyl)pyrazine-2-carbonitrile

C6H5ClN4 — CID 583772

IUPAC3-amino-6-(chloromethyl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(CCl)cnc1N
InChIInChI=1S/C6H5ClN4/c7-1-4-3-10-6(9)5(2-8)11-4/h3H,1H2,(H2,9,10)
InChIKeyDFKLUMFIWPTGHP-UHFFFAOYSA-N
MW168.59 g/mol
LogP0.67
Rot. Bonds1

About 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile

3-amino-6-(chloromethyl)pyrazine-2-carbonitrile (PubChem CID 583772) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(chloromethyl)pyrazine-2-carbonitrile
PubChem CID583772
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name3-amino-6-(chloromethyl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(CCl)cnc1N
InChIInChI=1S/C6H5ClN4/c7-1-4-3-10-6(9)5(2-8)11-4/h3H,1H2,(H2,9,10)
InChIKeyDFKLUMFIWPTGHP-UHFFFAOYSA-N
XLogP0.67
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile (CID 583772) is 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile is N#Cc1nc(CCl)cnc1N.
What is the InChIKey of 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile?
The InChIKey is DFKLUMFIWPTGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c7-1-4-3-10-6(9)5(2-8)11-4/h3H,1H2,(H2,9,10).
What are the key properties of 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile?
3-amino-6-(chloromethyl)pyrazine-2-carbonitrile has a molecular weight of 168.59 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(chloromethyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 583772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).