3-cyanopropanoic acid;hydrochloride

C4H6ClNO2 — CID 88804177

IUPAC3-cyanopropanoic acid;hydrochloride
SMILESCl.N#CCCC(=O)O
InChIInChI=1S/C4H5NO2.ClH/c5-3-1-2-4(6)7;/h1-2H2,(H,6,7);1H
InChIKeyJJDKTIMPASIFOF-UHFFFAOYSA-N
MW135.55 g/mol
LogP0.80
Rot. Bonds2

About 3-cyanopropanoic acid;hydrochloride

3-cyanopropanoic acid;hydrochloride (PubChem CID 88804177) has the molecular formula C4H6ClNO2 and a molecular weight of 135.55 g/mol. Its IUPAC name is 3-cyanopropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-cyanopropanoic acid;hydrochloride
PubChem CID88804177
Molecular FormulaC4H6ClNO2
Molecular Weight135.55 g/mol
Exact Mass135.01
IUPAC Name3-cyanopropanoic acid;hydrochloride
SMILESCl.N#CCCC(=O)O
InChIInChI=1S/C4H5NO2.ClH/c5-3-1-2-4(6)7;/h1-2H2,(H,6,7);1H
InChIKeyJJDKTIMPASIFOF-UHFFFAOYSA-N
XLogP0.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.55
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyanopropanoic acid;hydrochloride?
The IUPAC name of 3-cyanopropanoic acid;hydrochloride (CID 88804177) is 3-cyanopropanoic acid;hydrochloride.
What is the SMILES notation for 3-cyanopropanoic acid;hydrochloride?
The canonical SMILES for 3-cyanopropanoic acid;hydrochloride is Cl.N#CCCC(=O)O.
What is the InChIKey of 3-cyanopropanoic acid;hydrochloride?
The InChIKey is JJDKTIMPASIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.ClH/c5-3-1-2-4(6)7;/h1-2H2,(H,6,7);1H.
What are the key properties of 3-cyanopropanoic acid;hydrochloride?
3-cyanopropanoic acid;hydrochloride has a molecular weight of 135.55 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropanoic acid;hydrochloride is sourced from PubChem (CID 88804177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).