methyl 2-(diaminomethylideneamino)acetate;hydrochloride

C4H10ClN3O2 — CID 11332685

IUPACmethyl 2-(diaminomethylideneamino)acetate;hydrochloride
SMILESCOC(=O)CN=C(N)N.Cl
InChIInChI=1S/C4H9N3O2.ClH/c1-9-3(8)2-7-4(5)6;/h2H2,1H3,(H4,5,6,7);1H
InChIKeyDFWLJSMHBZZSRU-UHFFFAOYSA-N
MW167.60 g/mol
LogP-1.15
Rot. Bonds2

About methyl 2-(diaminomethylideneamino)acetate;hydrochloride

methyl 2-(diaminomethylideneamino)acetate;hydrochloride (PubChem CID 11332685) has the molecular formula C4H10ClN3O2 and a molecular weight of 167.60 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)acetate;hydrochloride
PubChem CID11332685
Molecular FormulaC4H10ClN3O2
Molecular Weight167.60 g/mol
Exact Mass167.05
IUPAC Namemethyl 2-(diaminomethylideneamino)acetate;hydrochloride
SMILESCOC(=O)CN=C(N)N.Cl
InChIInChI=1S/C4H9N3O2.ClH/c1-9-3(8)2-7-4(5)6;/h2H2,1H3,(H4,5,6,7);1H
InChIKeyDFWLJSMHBZZSRU-UHFFFAOYSA-N
XLogP-1.15
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 5-1.15
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)acetate;hydrochloride?
The IUPAC name of methyl 2-(diaminomethylideneamino)acetate;hydrochloride (CID 11332685) is methyl 2-(diaminomethylideneamino)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)acetate;hydrochloride?
The canonical SMILES for methyl 2-(diaminomethylideneamino)acetate;hydrochloride is COC(=O)CN=C(N)N.Cl.
What is the InChIKey of methyl 2-(diaminomethylideneamino)acetate;hydrochloride?
The InChIKey is DFWLJSMHBZZSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2.ClH/c1-9-3(8)2-7-4(5)6;/h2H2,1H3,(H4,5,6,7);1H.
What are the key properties of methyl 2-(diaminomethylideneamino)acetate;hydrochloride?
methyl 2-(diaminomethylideneamino)acetate;hydrochloride has a molecular weight of 167.60 g/mol, XLogP of -1.15, 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;hydrochloride is sourced from PubChem (CID 11332685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).