2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile

C7H3ClN4 — CID 13234512

IUPAC2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=NC=C(Cl)N1
InChIInChI=1S/C7H3ClN4/c8-7-4-11-3-6(12-7)5(1-9)2-10/h3-4,12H
InChIKeyCAVIBKPSPZCYKW-UHFFFAOYSA-N
MW178.58 g/mol
LogP1.00
Rot. Bonds

About 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile

2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile (PubChem CID 13234512) has the molecular formula C7H3ClN4 and a molecular weight of 178.58 g/mol. Its IUPAC name is 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile
PubChem CID13234512
Molecular FormulaC7H3ClN4
Molecular Weight178.58 g/mol
Exact Mass178.00
IUPAC Name2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=NC=C(Cl)N1
InChIInChI=1S/C7H3ClN4/c8-7-4-11-3-6(12-7)5(1-9)2-10/h3-4,12H
InChIKeyCAVIBKPSPZCYKW-UHFFFAOYSA-N
XLogP1.00
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.58
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile?
The IUPAC name of 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile (CID 13234512) is 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile is N#CC(C#N)=C1C=NC=C(Cl)N1.
What is the InChIKey of 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile?
The InChIKey is CAVIBKPSPZCYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN4/c8-7-4-11-3-6(12-7)5(1-9)2-10/h3-4,12H.
What are the key properties of 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile?
2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile has a molecular weight of 178.58 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-pyrazin-2-ylidene)propanedinitrile is sourced from PubChem (CID 13234512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).