4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride

C13H9Cl2N3O — CID 88820187

IUPAC4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride
SMILESN#Cc1ccc(C(=O)C[n+]2ccncc2Cl)cc1.[Cl-]
InChIInChI=1S/C13H9ClN3O.ClH/c14-13-8-16-5-6-17(13)9-12(18)11-3-1-10(7-15)2-4-11;/h1-6,8H,9H2;1H/q+1;/p-1
InChIKeyBHCTZEORSGBTCF-UHFFFAOYSA-M
MW294.14 g/mol
LogP-1.22
Rot. Bonds3

About 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride

4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride (PubChem CID 88820187) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride.

Molecular Properties

Compound Name4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride
PubChem CID88820187
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride
SMILESN#Cc1ccc(C(=O)C[n+]2ccncc2Cl)cc1.[Cl-]
InChIInChI=1S/C13H9ClN3O.ClH/c14-13-8-16-5-6-17(13)9-12(18)11-3-1-10(7-15)2-4-11;/h1-6,8H,9H2;1H/q+1;/p-1
InChIKeyBHCTZEORSGBTCF-UHFFFAOYSA-M
XLogP-1.22
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride?
The IUPAC name of 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride (CID 88820187) is 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride.
What is the SMILES notation for 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride?
The canonical SMILES for 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride is N#Cc1ccc(C(=O)C[n+]2ccncc2Cl)cc1.[Cl-].
What is the InChIKey of 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride?
The InChIKey is BHCTZEORSGBTCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9ClN3O.ClH/c14-13-8-16-5-6-17(13)9-12(18)11-3-1-10(7-15)2-4-11;/h1-6,8H,9H2;1H/q+1;/p-1.
What are the key properties of 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride?
4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride has a molecular weight of 294.14 g/mol, XLogP of -1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride is sourced from PubChem (CID 88820187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).