(2S)-2-amino-2-chloropropanenitrile;hydrochloride

C3H6Cl2N2 — CID 88739568

IUPAC(2S)-2-amino-2-chloropropanenitrile;hydrochloride
SMILESC[C@](N)(Cl)C#N.Cl
InChIInChI=1S/C3H5ClN2.ClH/c1-3(4,6)2-5;/h6H2,1H3;1H/t3-;/m1./s1
InChIKeyKJGFINWCWJMGQA-AENDTGMFSA-N
MW141.00 g/mol
LogP0.85
Rot. Bonds

About (2S)-2-amino-2-chloropropanenitrile;hydrochloride

(2S)-2-amino-2-chloropropanenitrile;hydrochloride (PubChem CID 88739568) has the molecular formula C3H6Cl2N2 and a molecular weight of 141.00 g/mol. Its IUPAC name is (2S)-2-amino-2-chloropropanenitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-chloropropanenitrile;hydrochloride
PubChem CID88739568
Molecular FormulaC3H6Cl2N2
Molecular Weight141.00 g/mol
Exact Mass139.99
IUPAC Name(2S)-2-amino-2-chloropropanenitrile;hydrochloride
SMILESC[C@](N)(Cl)C#N.Cl
InChIInChI=1S/C3H5ClN2.ClH/c1-3(4,6)2-5;/h6H2,1H3;1H/t3-;/m1./s1
InChIKeyKJGFINWCWJMGQA-AENDTGMFSA-N
XLogP0.85
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.00
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-chloropropanenitrile;hydrochloride?
The IUPAC name of (2S)-2-amino-2-chloropropanenitrile;hydrochloride (CID 88739568) is (2S)-2-amino-2-chloropropanenitrile;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-chloropropanenitrile;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-chloropropanenitrile;hydrochloride is C[C@](N)(Cl)C#N.Cl.
What is the InChIKey of (2S)-2-amino-2-chloropropanenitrile;hydrochloride?
The InChIKey is KJGFINWCWJMGQA-AENDTGMFSA-N. The full InChI is InChI=1S/C3H5ClN2.ClH/c1-3(4,6)2-5;/h6H2,1H3;1H/t3-;/m1./s1.
What are the key properties of (2S)-2-amino-2-chloropropanenitrile;hydrochloride?
(2S)-2-amino-2-chloropropanenitrile;hydrochloride has a molecular weight of 141.00 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-chloropropanenitrile;hydrochloride is sourced from PubChem (CID 88739568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).