3-cyanoimino-2-methylpropanoic acid

C5H6N2O2 — CID 57190186

IUPAC3-cyanoimino-2-methylpropanoic acid
SMILESCC(/C=N/C#N)C(=O)O
InChIInChI=1S/C5H6N2O2/c1-4(5(8)9)2-7-3-6/h2,4H,1H3,(H,8,9)/b7-2+
InChIKeyWPXSKYDDBPJWQY-FARCUNLSSA-N
MW126.11 g/mol
LogP0.26
Rot. Bonds2

About 3-cyanoimino-2-methylpropanoic acid

3-cyanoimino-2-methylpropanoic acid (PubChem CID 57190186) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-cyanoimino-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyanoimino-2-methylpropanoic acid
PubChem CID57190186
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-cyanoimino-2-methylpropanoic acid
SMILESCC(/C=N/C#N)C(=O)O
InChIInChI=1S/C5H6N2O2/c1-4(5(8)9)2-7-3-6/h2,4H,1H3,(H,8,9)/b7-2+
InChIKeyWPXSKYDDBPJWQY-FARCUNLSSA-N
XLogP0.26
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanoimino-2-methylpropanoic acid?
The IUPAC name of 3-cyanoimino-2-methylpropanoic acid (CID 57190186) is 3-cyanoimino-2-methylpropanoic acid.
What is the SMILES notation for 3-cyanoimino-2-methylpropanoic acid?
The canonical SMILES for 3-cyanoimino-2-methylpropanoic acid is CC(/C=N/C#N)C(=O)O.
What is the InChIKey of 3-cyanoimino-2-methylpropanoic acid?
The InChIKey is WPXSKYDDBPJWQY-FARCUNLSSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-4(5(8)9)2-7-3-6/h2,4H,1H3,(H,8,9)/b7-2+.
What are the key properties of 3-cyanoimino-2-methylpropanoic acid?
3-cyanoimino-2-methylpropanoic acid has a molecular weight of 126.11 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanoimino-2-methylpropanoic acid is sourced from PubChem (CID 57190186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).