methyl (NE)-N-ethoxycarbonyliminocarbamate

C5H8N2O4 — CID 13265970

IUPACmethyl (NE)-N-ethoxycarbonyliminocarbamate
SMILESCCOC(=O)/N=N/C(=O)OC
InChIInChI=1S/C5H8N2O4/c1-3-11-5(9)7-6-4(8)10-2/h3H2,1-2H3/b7-6+
InChIKeyYIGUQRNOYULHHV-VOTSOKGWSA-N
MW160.13 g/mol
LogP1.36
Rot. Bonds1

About methyl (NE)-N-ethoxycarbonyliminocarbamate

methyl (NE)-N-ethoxycarbonyliminocarbamate (PubChem CID 13265970) has the molecular formula C5H8N2O4 and a molecular weight of 160.13 g/mol. Its IUPAC name is methyl (NE)-N-ethoxycarbonyliminocarbamate.

Molecular Properties

Compound Namemethyl (NE)-N-ethoxycarbonyliminocarbamate
PubChem CID13265970
Molecular FormulaC5H8N2O4
Molecular Weight160.13 g/mol
Exact Mass160.05
IUPAC Namemethyl (NE)-N-ethoxycarbonyliminocarbamate
SMILESCCOC(=O)/N=N/C(=O)OC
InChIInChI=1S/C5H8N2O4/c1-3-11-5(9)7-6-4(8)10-2/h3H2,1-2H3/b7-6+
InChIKeyYIGUQRNOYULHHV-VOTSOKGWSA-N
XLogP1.36
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-ethoxycarbonyliminocarbamate?
The IUPAC name of methyl (NE)-N-ethoxycarbonyliminocarbamate (CID 13265970) is methyl (NE)-N-ethoxycarbonyliminocarbamate.
What is the SMILES notation for methyl (NE)-N-ethoxycarbonyliminocarbamate?
The canonical SMILES for methyl (NE)-N-ethoxycarbonyliminocarbamate is CCOC(=O)/N=N/C(=O)OC.
What is the InChIKey of methyl (NE)-N-ethoxycarbonyliminocarbamate?
The InChIKey is YIGUQRNOYULHHV-VOTSOKGWSA-N. The full InChI is InChI=1S/C5H8N2O4/c1-3-11-5(9)7-6-4(8)10-2/h3H2,1-2H3/b7-6+.
What are the key properties of methyl (NE)-N-ethoxycarbonyliminocarbamate?
methyl (NE)-N-ethoxycarbonyliminocarbamate has a molecular weight of 160.13 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-ethoxycarbonyliminocarbamate is sourced from PubChem (CID 13265970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).