sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride

C6H9ClN3Na — CID 159372002

IUPACsodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride
SMILESCl.N#CC(N)C1CC1.[C-]#N.[Na+]
InChIInChI=1S/C5H8N2.CN.ClH.Na/c6-3-5(7)4-1-2-4;1-2;;/h4-5H,1-2,7H2;;1H;/q;-1;;+1
InChIKeyLJWAOPHXYGCPKD-UHFFFAOYSA-N
MW181.60 g/mol
LogP-2.23
Rot. Bonds1

About sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride

sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride (PubChem CID 159372002) has the molecular formula C6H9ClN3Na and a molecular weight of 181.60 g/mol. Its IUPAC name is sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride.

Molecular Properties

Compound Namesodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride
PubChem CID159372002
Molecular FormulaC6H9ClN3Na
Molecular Weight181.60 g/mol
Exact Mass181.04
IUPAC Namesodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride
SMILESCl.N#CC(N)C1CC1.[C-]#N.[Na+]
InChIInChI=1S/C5H8N2.CN.ClH.Na/c6-3-5(7)4-1-2-4;1-2;;/h4-5H,1-2,7H2;;1H;/q;-1;;+1
InChIKeyLJWAOPHXYGCPKD-UHFFFAOYSA-N
XLogP-2.23
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride?
The IUPAC name of sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride (CID 159372002) is sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride.
What is the SMILES notation for sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride?
The canonical SMILES for sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride is Cl.N#CC(N)C1CC1.[C-]#N.[Na+].
What is the InChIKey of sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride?
The InChIKey is LJWAOPHXYGCPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.CN.ClH.Na/c6-3-5(7)4-1-2-4;1-2;;/h4-5H,1-2,7H2;;1H;/q;-1;;+1.
What are the key properties of sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride?
sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride has a molecular weight of 181.60 g/mol, XLogP of -2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-2-cyclopropylacetonitrile;cyanide;hydrochloride is sourced from PubChem (CID 159372002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).