methyl 2-(cyanoamino)-3-hydroxypropanoate

C5H8N2O3 — CID 107856866

IUPACmethyl 2-(cyanoamino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC#N
InChIInChI=1S/C5H8N2O3/c1-10-5(9)4(2-8)7-3-6/h4,7-8H,2H2,1H3
InChIKeyOEYJGKGJXMKTOM-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.41
Rot. Bonds3

About methyl 2-(cyanoamino)-3-hydroxypropanoate

methyl 2-(cyanoamino)-3-hydroxypropanoate (PubChem CID 107856866) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is methyl 2-(cyanoamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(cyanoamino)-3-hydroxypropanoate
PubChem CID107856866
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Namemethyl 2-(cyanoamino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC#N
InChIInChI=1S/C5H8N2O3/c1-10-5(9)4(2-8)7-3-6/h4,7-8H,2H2,1H3
InChIKeyOEYJGKGJXMKTOM-UHFFFAOYSA-N
XLogP-1.41
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanoamino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(cyanoamino)-3-hydroxypropanoate (CID 107856866) is methyl 2-(cyanoamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(cyanoamino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(cyanoamino)-3-hydroxypropanoate is COC(=O)C(CO)NC#N.
What is the InChIKey of methyl 2-(cyanoamino)-3-hydroxypropanoate?
The InChIKey is OEYJGKGJXMKTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-10-5(9)4(2-8)7-3-6/h4,7-8H,2H2,1H3.
What are the key properties of methyl 2-(cyanoamino)-3-hydroxypropanoate?
methyl 2-(cyanoamino)-3-hydroxypropanoate has a molecular weight of 144.13 g/mol, XLogP of -1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanoamino)-3-hydroxypropanoate is sourced from PubChem (CID 107856866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).