methyl 3-(diaminomethylideneamino)propanoate

C5H11N3O2 — CID 62359146

IUPACmethyl 3-(diaminomethylideneamino)propanoate
SMILESCOC(=O)CCN=C(N)N
InChIInChI=1S/C5H11N3O2/c1-10-4(9)2-3-8-5(6)7/h2-3H2,1H3,(H4,6,7,8)
InChIKeyDCIFALCRBIFSEF-UHFFFAOYSA-N
MW145.16 g/mol
LogP-1.18
Rot. Bonds3

About methyl 3-(diaminomethylideneamino)propanoate

methyl 3-(diaminomethylideneamino)propanoate (PubChem CID 62359146) has the molecular formula C5H11N3O2 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl 3-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(diaminomethylideneamino)propanoate
PubChem CID62359146
Molecular FormulaC5H11N3O2
Molecular Weight145.16 g/mol
Exact Mass145.09
IUPAC Namemethyl 3-(diaminomethylideneamino)propanoate
SMILESCOC(=O)CCN=C(N)N
InChIInChI=1S/C5H11N3O2/c1-10-4(9)2-3-8-5(6)7/h2-3H2,1H3,(H4,6,7,8)
InChIKeyDCIFALCRBIFSEF-UHFFFAOYSA-N
XLogP-1.18
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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 3-(diaminomethylideneamino)propanoate?
The IUPAC name of methyl 3-(diaminomethylideneamino)propanoate (CID 62359146) is methyl 3-(diaminomethylideneamino)propanoate.
What is the SMILES notation for methyl 3-(diaminomethylideneamino)propanoate?
The canonical SMILES for methyl 3-(diaminomethylideneamino)propanoate is COC(=O)CCN=C(N)N.
What is the InChIKey of methyl 3-(diaminomethylideneamino)propanoate?
The InChIKey is DCIFALCRBIFSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2/c1-10-4(9)2-3-8-5(6)7/h2-3H2,1H3,(H4,6,7,8).
What are the key properties of methyl 3-(diaminomethylideneamino)propanoate?
methyl 3-(diaminomethylideneamino)propanoate has a molecular weight of 145.16 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 62359146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).