3-amino-2-chlorobutanenitrile;hydrochloride

C4H8Cl2N2 — CID 88711137

IUPAC3-amino-2-chlorobutanenitrile;hydrochloride
SMILESCC(N)C(Cl)C#N.Cl
InChIInChI=1S/C4H7ClN2.ClH/c1-3(7)4(5)2-6;/h3-4H,7H2,1H3;1H
InChIKeyJTLMCTWLOGTKCK-UHFFFAOYSA-N
MW155.03 g/mol
LogP0.89
Rot. Bonds1

About 3-amino-2-chlorobutanenitrile;hydrochloride

3-amino-2-chlorobutanenitrile;hydrochloride (PubChem CID 88711137) has the molecular formula C4H8Cl2N2 and a molecular weight of 155.03 g/mol. Its IUPAC name is 3-amino-2-chlorobutanenitrile;hydrochloride.

Molecular Properties

Compound Name3-amino-2-chlorobutanenitrile;hydrochloride
PubChem CID88711137
Molecular FormulaC4H8Cl2N2
Molecular Weight155.03 g/mol
Exact Mass154.01
IUPAC Name3-amino-2-chlorobutanenitrile;hydrochloride
SMILESCC(N)C(Cl)C#N.Cl
InChIInChI=1S/C4H7ClN2.ClH/c1-3(7)4(5)2-6;/h3-4H,7H2,1H3;1H
InChIKeyJTLMCTWLOGTKCK-UHFFFAOYSA-N
XLogP0.89
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.03
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chlorobutanenitrile;hydrochloride?
The IUPAC name of 3-amino-2-chlorobutanenitrile;hydrochloride (CID 88711137) is 3-amino-2-chlorobutanenitrile;hydrochloride.
What is the SMILES notation for 3-amino-2-chlorobutanenitrile;hydrochloride?
The canonical SMILES for 3-amino-2-chlorobutanenitrile;hydrochloride is CC(N)C(Cl)C#N.Cl.
What is the InChIKey of 3-amino-2-chlorobutanenitrile;hydrochloride?
The InChIKey is JTLMCTWLOGTKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2.ClH/c1-3(7)4(5)2-6;/h3-4H,7H2,1H3;1H.
What are the key properties of 3-amino-2-chlorobutanenitrile;hydrochloride?
3-amino-2-chlorobutanenitrile;hydrochloride has a molecular weight of 155.03 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chlorobutanenitrile;hydrochloride is sourced from PubChem (CID 88711137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).