A1IIO
- Molecular formula
- C5 H2 Cl N3
- Molecular weight (g/mol)
- 139.55
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-chloranylpyrazine-2-carbonitrile
- SMILES
- c1c(ncc(n1)Cl)C#N
- Isomeric SMILES
- c1c(ncc(n1)Cl)C#N
- InChI
- InChI=1S/C5H2ClN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
- InChIKey
- GTYRFWMSDBGPTI-UHFFFAOYSA-N
- CAS
- 36070-75-4
Chemical & physical properties
- HBA
- 3
- HBD
- 0
- TPSA (Ų)
- 49.57
- cLogP
- 1.0
- Chiral atoms
- 0
- Molar refractivity
- 31.76
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.539
NPScore-1.009969769
SAScore5.039405641