methyl 2-(diaminomethylideneamino)propanoate

C5H11N3O2 — CID 23340189

IUPACmethyl 2-(diaminomethylideneamino)propanoate
SMILESCOC(=O)C(C)N=C(N)N
InChIInChI=1S/C5H11N3O2/c1-3(4(9)10-2)8-5(6)7/h3H,1-2H3,(H4,6,7,8)
InChIKeyOKFZKOPCEMKFBR-UHFFFAOYSA-N
MW145.16 g/mol
LogP-1.18
Rot. Bonds2

About methyl 2-(diaminomethylideneamino)propanoate

methyl 2-(diaminomethylideneamino)propanoate (PubChem CID 23340189) has the molecular formula C5H11N3O2 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)propanoate
PubChem CID23340189
Molecular FormulaC5H11N3O2
Molecular Weight145.16 g/mol
Exact Mass145.09
IUPAC Namemethyl 2-(diaminomethylideneamino)propanoate
SMILESCOC(=O)C(C)N=C(N)N
InChIInChI=1S/C5H11N3O2/c1-3(4(9)10-2)8-5(6)7/h3H,1-2H3,(H4,6,7,8)
InChIKeyOKFZKOPCEMKFBR-UHFFFAOYSA-N
XLogP-1.18
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(diaminomethylideneamino)propanoate?
The IUPAC name of methyl 2-(diaminomethylideneamino)propanoate (CID 23340189) is methyl 2-(diaminomethylideneamino)propanoate.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)propanoate?
The canonical SMILES for methyl 2-(diaminomethylideneamino)propanoate is COC(=O)C(C)N=C(N)N.
What is the InChIKey of methyl 2-(diaminomethylideneamino)propanoate?
The InChIKey is OKFZKOPCEMKFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2/c1-3(4(9)10-2)8-5(6)7/h3H,1-2H3,(H4,6,7,8).
What are the key properties of methyl 2-(diaminomethylideneamino)propanoate?
methyl 2-(diaminomethylideneamino)propanoate has a molecular weight of 145.16 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 23340189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).