2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride

C6H8Cl2N3+ — CID 126960635

IUPAC2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride
SMILESCl.N#CC(Cl)C[n+]1cc[nH]c1
InChIInChI=1S/C6H6ClN3.ClH/c7-6(3-8)4-10-2-1-9-5-10;/h1-2,5-6H,4H2;1H/p+1
InChIKeyNIZCRDHSYZGFPZ-UHFFFAOYSA-O
MW193.06 g/mol
LogP0.85
Rot. Bonds2

About 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride

2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride (PubChem CID 126960635) has the molecular formula C6H8Cl2N3+ and a molecular weight of 193.06 g/mol. Its IUPAC name is 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride
PubChem CID126960635
Molecular FormulaC6H8Cl2N3+
Molecular Weight193.06 g/mol
Exact Mass192.01
IUPAC Name2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride
SMILESCl.N#CC(Cl)C[n+]1cc[nH]c1
InChIInChI=1S/C6H6ClN3.ClH/c7-6(3-8)4-10-2-1-9-5-10;/h1-2,5-6H,4H2;1H/p+1
InChIKeyNIZCRDHSYZGFPZ-UHFFFAOYSA-O
XLogP0.85
TPSA43.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.06
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride?
The IUPAC name of 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride (CID 126960635) is 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride.
What is the SMILES notation for 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride?
The canonical SMILES for 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride is Cl.N#CC(Cl)C[n+]1cc[nH]c1.
What is the InChIKey of 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride?
The InChIKey is NIZCRDHSYZGFPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6ClN3.ClH/c7-6(3-8)4-10-2-1-9-5-10;/h1-2,5-6H,4H2;1H/p+1.
What are the key properties of 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride?
2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride has a molecular weight of 193.06 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1H-imidazol-3-ium-3-yl)propanenitrile;hydrochloride is sourced from PubChem (CID 126960635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).