methyl 2-[amino(cyanomethyl)amino]acetate

C5H9N3O2 — CID 129156332

IUPACmethyl 2-[amino(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(N)CC#N
InChIInChI=1S/C5H9N3O2/c1-10-5(9)4-8(7)3-2-6/h3-4,7H2,1H3
InChIKeyQSSGUWCLJFSLOX-UHFFFAOYSA-N
MW143.15 g/mol
LogP-1.14
Rot. Bonds3

About methyl 2-[amino(cyanomethyl)amino]acetate

methyl 2-[amino(cyanomethyl)amino]acetate (PubChem CID 129156332) has the molecular formula C5H9N3O2 and a molecular weight of 143.15 g/mol. Its IUPAC name is methyl 2-[amino(cyanomethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[amino(cyanomethyl)amino]acetate
PubChem CID129156332
Molecular FormulaC5H9N3O2
Molecular Weight143.15 g/mol
Exact Mass143.07
IUPAC Namemethyl 2-[amino(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(N)CC#N
InChIInChI=1S/C5H9N3O2/c1-10-5(9)4-8(7)3-2-6/h3-4,7H2,1H3
InChIKeyQSSGUWCLJFSLOX-UHFFFAOYSA-N
XLogP-1.14
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[amino(propyl)amino]acetate
CID 123689793
methyl 2-[amino(2-methylpropyl)amino]acetate;hydrochloride
CID 138059580
methyl 2-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 65498072
methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 123211502
methyl 2-[amino(methylsulfonyl)amino]acetate
CID 123175216
methyl 2-[(2-cyano-2-methylpropanoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 55151953
methyl 2-[hydroxymethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 90025602
methyl 2-[bis(2-amino-2-oxoethyl)amino]acetate
CID 62921537
methyl 2-[2-cyanoethyl(nitro)amino]acetate
CID 134994336
methyl 2-[1-cyanopropyl(methyl)amino]acetate
CID 62026696
methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate
CID 177013208
methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 111757432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino(cyanomethyl)amino]acetate?
The IUPAC name of methyl 2-[amino(cyanomethyl)amino]acetate (CID 129156332) is methyl 2-[amino(cyanomethyl)amino]acetate.
What is the SMILES notation for methyl 2-[amino(cyanomethyl)amino]acetate?
The canonical SMILES for methyl 2-[amino(cyanomethyl)amino]acetate is COC(=O)CN(N)CC#N.
What is the InChIKey of methyl 2-[amino(cyanomethyl)amino]acetate?
The InChIKey is QSSGUWCLJFSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2/c1-10-5(9)4-8(7)3-2-6/h3-4,7H2,1H3.
What are the key properties of methyl 2-[amino(cyanomethyl)amino]acetate?
methyl 2-[amino(cyanomethyl)amino]acetate has a molecular weight of 143.15 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino(cyanomethyl)amino]acetate is sourced from PubChem (CID 129156332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).