propan-2-yl 2-(diaminomethylideneamino)acetate

C6H13N3O2 — CID 18681354

IUPACpropan-2-yl 2-(diaminomethylideneamino)acetate
SMILESCC(C)OC(=O)CN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-4(2)11-5(10)3-9-6(7)8/h4H,3H2,1-2H3,(H4,7,8,9)
InChIKeyAMPVESGWZRIJAH-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.79
Rot. Bonds3

About propan-2-yl 2-(diaminomethylideneamino)acetate

propan-2-yl 2-(diaminomethylideneamino)acetate (PubChem CID 18681354) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is propan-2-yl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(diaminomethylideneamino)acetate
PubChem CID18681354
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Namepropan-2-yl 2-(diaminomethylideneamino)acetate
SMILESCC(C)OC(=O)CN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-4(2)11-5(10)3-9-6(7)8/h4H,3H2,1-2H3,(H4,7,8,9)
InChIKeyAMPVESGWZRIJAH-UHFFFAOYSA-N
XLogP-0.79
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.79
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 propan-2-yl 2-(diaminomethylideneamino)acetate?
The IUPAC name of propan-2-yl 2-(diaminomethylideneamino)acetate (CID 18681354) is propan-2-yl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for propan-2-yl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for propan-2-yl 2-(diaminomethylideneamino)acetate is CC(C)OC(=O)CN=C(N)N.
What is the InChIKey of propan-2-yl 2-(diaminomethylideneamino)acetate?
The InChIKey is AMPVESGWZRIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-4(2)11-5(10)3-9-6(7)8/h4H,3H2,1-2H3,(H4,7,8,9).
What are the key properties of propan-2-yl 2-(diaminomethylideneamino)acetate?
propan-2-yl 2-(diaminomethylideneamino)acetate has a molecular weight of 159.19 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 18681354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).