methyl 2-(cyanomethylamino)acetate

C5H8N2O2 — CID 28567047

IUPACmethyl 2-(cyanomethylamino)acetate
SMILESCOC(=O)CNCC#N
InChIInChI=1S/C5H8N2O2/c1-9-5(8)4-7-3-2-6/h7H,3-4H2,1H3
InChIKeyOJYJSOKMXFZINL-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.73
Rot. Bonds3

About methyl 2-(cyanomethylamino)acetate

methyl 2-(cyanomethylamino)acetate (PubChem CID 28567047) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 2-(cyanomethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(cyanomethylamino)acetate
PubChem CID28567047
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namemethyl 2-(cyanomethylamino)acetate
SMILESCOC(=O)CNCC#N
InChIInChI=1S/C5H8N2O2/c1-9-5(8)4-7-3-2-6/h7H,3-4H2,1H3
InChIKeyOJYJSOKMXFZINL-UHFFFAOYSA-N
XLogP-0.73
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethylamino)acetate?
The IUPAC name of methyl 2-(cyanomethylamino)acetate (CID 28567047) is methyl 2-(cyanomethylamino)acetate.
What is the SMILES notation for methyl 2-(cyanomethylamino)acetate?
The canonical SMILES for methyl 2-(cyanomethylamino)acetate is COC(=O)CNCC#N.
What is the InChIKey of methyl 2-(cyanomethylamino)acetate?
The InChIKey is OJYJSOKMXFZINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-9-5(8)4-7-3-2-6/h7H,3-4H2,1H3.
What are the key properties of methyl 2-(cyanomethylamino)acetate?
methyl 2-(cyanomethylamino)acetate has a molecular weight of 128.13 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethylamino)acetate is sourced from PubChem (CID 28567047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).