methyl 2-(diaminomethylideneamino)acetate

C4H9N3O2 — CID 11332686

IUPACmethyl 2-(diaminomethylideneamino)acetate
SMILESCOC(=O)CN=C(N)N
InChIInChI=1S/C4H9N3O2/c1-9-3(8)2-7-4(5)6/h2H2,1H3,(H4,5,6,7)
InChIKeyBYUOAQWHIKQRNX-UHFFFAOYSA-N
MW131.13 g/mol
LogP-1.57
Rot. Bonds2

About methyl 2-(diaminomethylideneamino)acetate

methyl 2-(diaminomethylideneamino)acetate (PubChem CID 11332686) has the molecular formula C4H9N3O2 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)acetate
PubChem CID11332686
Molecular FormulaC4H9N3O2
Molecular Weight131.13 g/mol
Exact Mass131.07
IUPAC Namemethyl 2-(diaminomethylideneamino)acetate
SMILESCOC(=O)CN=C(N)N
InChIInChI=1S/C4H9N3O2/c1-9-3(8)2-7-4(5)6/h2H2,1H3,(H4,5,6,7)
InChIKeyBYUOAQWHIKQRNX-UHFFFAOYSA-N
XLogP-1.57
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-1.57
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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Related Compounds

(Dimethylamino-methyleneamino)-acetic acid methyl ester
CID 12681099
Ethyl 2-(aminomethylideneamino)acetate
CID 177857118
Methyl 2-(diaminomethylideneamino)acetate;hydrochloride
CID 11332685
2-Methylpropyl 2-(diaminomethylideneamino)acetate
CID 13743467
2-(Diaminomethylideneamino)ethyl acetate
CID 18681264
2-(2-Guanidinoethoxy)ethyl acetate
CID 18681322
Propan-2-yl 2-(diaminomethylideneamino)acetate
CID 18681354
2-(Diaminomethylideneamino)acetic acid;methane
CID 20975273
2-(Diaminomethylideneamino)acetic acid;ethane
CID 21519934
Methyl 2-(diaminomethylideneamino)propanoate
CID 23340189
Diaminomethylidene-(2-ethoxy-2-oxoethyl)-methylazanium
CID 51698389
Methyl 2-(aminomethylideneamino)acetate
CID 55287444

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diaminomethylideneamino)acetate?
The IUPAC name of methyl 2-(diaminomethylideneamino)acetate (CID 11332686) is methyl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for methyl 2-(diaminomethylideneamino)acetate is COC(=O)CN=C(N)N.
What is the InChIKey of methyl 2-(diaminomethylideneamino)acetate?
The InChIKey is BYUOAQWHIKQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2/c1-9-3(8)2-7-4(5)6/h2H2,1H3,(H4,5,6,7).
What are the key properties of methyl 2-(diaminomethylideneamino)acetate?
methyl 2-(diaminomethylideneamino)acetate has a molecular weight of 131.13 g/mol, XLogP of -1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 11332686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).