[(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate

C6H11N3O4 — CID 125114597

IUPAC[(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate
SMILESCCOC(=O)O/N=C(/N)C(=O)NC
InChIInChI=1S/C6H11N3O4/c1-3-12-6(11)13-9-4(7)5(10)8-2/h3H2,1-2H3,(H2,7,9)(H,8,10)
InChIKeyIUXIBGUMJRYCJH-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.82
Rot. Bonds2

About [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate

[(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate (PubChem CID 125114597) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate.

Molecular Properties

Compound Name[(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate
PubChem CID125114597
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Name[(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate
SMILESCCOC(=O)O/N=C(/N)C(=O)NC
InChIInChI=1S/C6H11N3O4/c1-3-12-6(11)13-9-4(7)5(10)8-2/h3H2,1-2H3,(H2,7,9)(H,8,10)
InChIKeyIUXIBGUMJRYCJH-UHFFFAOYSA-N
XLogP-0.82
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 175796855
CID 175796855
ethyl (Z)-4-(methylamino)-3-(methylcarbamoyl)pent-3-enoate
CID 170418477
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
ethanol;ethyl methyl carbonate
CID 161101393
CID 175269376
CID 175269376
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethyl [(E)-1-phenylpropylideneamino] carbonate
CID 134874580
diethyl carbonate;ethane-1,2-diol
CID 19764063
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate?
The IUPAC name of [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate (CID 125114597) is [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate.
What is the SMILES notation for [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate?
The canonical SMILES for [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate is CCOC(=O)O/N=C(/N)C(=O)NC.
What is the InChIKey of [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate?
The InChIKey is IUXIBGUMJRYCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-3-12-6(11)13-9-4(7)5(10)8-2/h3H2,1-2H3,(H2,7,9)(H,8,10).
What are the key properties of [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate?
[(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate has a molecular weight of 189.17 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-(methylamino)-2-oxoethylidene]amino] ethyl carbonate is sourced from PubChem (CID 125114597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).