3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile

C7H4ClN3O — CID 86647969

IUPAC3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(CC=O)cnc1Cl
InChIInChI=1S/C7H4ClN3O/c8-7-6(3-9)11-5(1-2-12)4-10-7/h2,4H,1H2
InChIKeyPIKWFYBGGRMAIF-UHFFFAOYSA-N
MW181.58 g/mol
LogP0.74
Rot. Bonds2

About 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile

3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile (PubChem CID 86647969) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile
PubChem CID86647969
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(CC=O)cnc1Cl
InChIInChI=1S/C7H4ClN3O/c8-7-6(3-9)11-5(1-2-12)4-10-7/h2,4H,1H2
InChIKeyPIKWFYBGGRMAIF-UHFFFAOYSA-N
XLogP0.74
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-6-(2-oxoethyl)pyrazine-2-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

5-(2-oxoethyl)pyridine-2-carbonitrile
CID 83872407
2-(5-aminopyrazin-2-yl)acetaldehyde
CID 87417911
2-(5-chloro-4-methyl-2-pyridinyl)acetaldehyde
CID 83873955
2-(5-chloro-6-methylpyrazin-2-yl)acetonitrile
CID 84765349
5-(aminomethyl)-4-chloro-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130071100
2-(2-bromopyrimidin-4-yl)acetaldehyde
CID 87709722
3,4,5,6-tetrachloropyridine-2-carbonitrile
CID 141345304
4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile
CID 89211442
3-tert-butyl-6-(hydroxymethyl)pyrazine-2-carbonitrile
CID 59589297
3-(aminomethyl)-5-chloropyridine-2-carbonitrile
CID 122605010
3-(aminomethyl)-4-chloro-5-(difluoromethyl)pyridine-2-carbonitrile
CID 130071095
4,5,6-trichloro-3-fluoropyridine-2-carbonitrile
CID 21270488

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile (CID 86647969) is 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile is N#Cc1nc(CC=O)cnc1Cl.
What is the InChIKey of 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile?
The InChIKey is PIKWFYBGGRMAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-7-6(3-9)11-5(1-2-12)4-10-7/h2,4H,1H2.
What are the key properties of 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile?
3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile has a molecular weight of 181.58 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 86647969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).