2-O-(diaminomethylideneamino) 1-O-ethyl oxalate

C5H9N3O4 — CID 57134216

IUPAC2-O-(diaminomethylideneamino) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)ON=C(N)N
InChIInChI=1S/C5H9N3O4/c1-2-11-3(9)4(10)12-8-5(6)7/h2H2,1H3,(H4,6,7,8)
InChIKeyYMPJOABWVDQHLR-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.72
Rot. Bonds2

About 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate

2-O-(diaminomethylideneamino) 1-O-ethyl oxalate (PubChem CID 57134216) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-(diaminomethylideneamino) 1-O-ethyl oxalate
PubChem CID57134216
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name2-O-(diaminomethylideneamino) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)ON=C(N)N
InChIInChI=1S/C5H9N3O4/c1-2-11-3(9)4(10)12-8-5(6)7/h2H2,1H3,(H4,6,7,8)
InChIKeyYMPJOABWVDQHLR-UHFFFAOYSA-N
XLogP-1.72
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 159370772
CID 159370772
diethyl oxalate;ethyl acetate
CID 160900883
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
1-O-ethyl 2-O-propyl oxalate
CID 6420312
ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
CID 14075610
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2-nitrosobut-2-enedioate
CID 123396448
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
diethyl 2-methyliminopropanedioate
CID 86205419
ethyl carbamate
CID 21202847
ethyl carbamate
CID 161409576
ethyl carbamate
CID 158786750

Frequently Asked Questions

What is the IUPAC name of 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate?
The IUPAC name of 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate (CID 57134216) is 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate?
The canonical SMILES for 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate is CCOC(=O)C(=O)ON=C(N)N.
What is the InChIKey of 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate?
The InChIKey is YMPJOABWVDQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4/c1-2-11-3(9)4(10)12-8-5(6)7/h2H2,1H3,(H4,6,7,8).
What are the key properties of 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate?
2-O-(diaminomethylideneamino) 1-O-ethyl oxalate has a molecular weight of 175.14 g/mol, XLogP of -1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(diaminomethylideneamino) 1-O-ethyl oxalate is sourced from PubChem (CID 57134216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).