2-cyanoiminopropanoic acid

C4H4N2O2 — CID 57106070

IUPAC2-cyanoiminopropanoic acid
SMILESC/C(=N\C#N)C(=O)O
InChIInChI=1S/C4H4N2O2/c1-3(4(7)8)6-2-5/h1H3,(H,7,8)/b6-3+
InChIKeyRZBOPPQMTHTQEQ-ZZXKWVIFSA-N
MW112.09 g/mol
LogP0.01
Rot. Bonds1

About 2-cyanoiminopropanoic acid

2-cyanoiminopropanoic acid (PubChem CID 57106070) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 2-cyanoiminopropanoic acid.

Molecular Properties

Compound Name2-cyanoiminopropanoic acid
PubChem CID57106070
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name2-cyanoiminopropanoic acid
SMILESC/C(=N\C#N)C(=O)O
InChIInChI=1S/C4H4N2O2/c1-3(4(7)8)6-2-5/h1H3,(H,7,8)/b6-3+
InChIKeyRZBOPPQMTHTQEQ-ZZXKWVIFSA-N
XLogP0.01
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 50.01
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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Related Compounds

methyl acetate;methyl N-cyanoethanimidate
CID 54262899
acetic acid;pentakis(acetonitrile)
CID 173433569
acetic acid;oxalic acid;hydrate
CID 175212371
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
acetic acid;decahydrate
CID 163997764
cyanic acid;propan-2-one
CID 141158454
bis(acetonitrile);bis(propan-2-one)
CID 163880321
potassium;acetic acid;cyanic acid;hydride
CID 174536403
acetic acid;acetonitrile;formaldehyde
CID 174459344
2,3-dicyanobut-2-enoic acid
CID 172783175
2-methoxyiminopropanoic acid;zinc
CID 174796491

Frequently Asked Questions

What is the IUPAC name of 2-cyanoiminopropanoic acid?
The IUPAC name of 2-cyanoiminopropanoic acid (CID 57106070) is 2-cyanoiminopropanoic acid.
What is the SMILES notation for 2-cyanoiminopropanoic acid?
The canonical SMILES for 2-cyanoiminopropanoic acid is C/C(=N\C#N)C(=O)O.
What is the InChIKey of 2-cyanoiminopropanoic acid?
The InChIKey is RZBOPPQMTHTQEQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C4H4N2O2/c1-3(4(7)8)6-2-5/h1H3,(H,7,8)/b6-3+.
What are the key properties of 2-cyanoiminopropanoic acid?
2-cyanoiminopropanoic acid has a molecular weight of 112.09 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoiminopropanoic acid is sourced from PubChem (CID 57106070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).