benzyl (NE)-N-ethoxycarbonyliminocarbamate

C11H12N2O4 — CID 6186818

IUPACbenzyl (NE)-N-ethoxycarbonyliminocarbamate
SMILESCCOC(=O)/N=N/C(=O)OCc1ccccc1
InChIInChI=1S/C11H12N2O4/c1-2-16-10(14)12-13-11(15)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-12+
InChIKeyCKJYLQGWZBDKBR-OUKQBFOZSA-N
MW236.23 g/mol
LogP2.93
Rot. Bonds3

About benzyl (NE)-N-ethoxycarbonyliminocarbamate

benzyl (NE)-N-ethoxycarbonyliminocarbamate (PubChem CID 6186818) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is benzyl (NE)-N-ethoxycarbonyliminocarbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-ethoxycarbonyliminocarbamate
PubChem CID6186818
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namebenzyl (NE)-N-ethoxycarbonyliminocarbamate
SMILESCCOC(=O)/N=N/C(=O)OCc1ccccc1
InChIInChI=1S/C11H12N2O4/c1-2-16-10(14)12-13-11(15)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-12+
InChIKeyCKJYLQGWZBDKBR-OUKQBFOZSA-N
XLogP2.93
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.93
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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Related Compounds

Benzyl acetate
CID 8785
Benzyl formate
CID 7708
Benzyl butyrate
CID 7650
Benzyl isobutyrate
CID 7646
Benzyl propionate
CID 31219
alpha-Methylbenzyl formate
CID 346286
Benzyl chloroformate
CID 10387
Benzyl methyl ether
CID 10869
Benzyl carbazate
CID 79242
Benzyl hydroxycarbamate
CID 18907
Benzyl carbamate
CID 12136
Dibenzyl azodicarboxylate
CID 5387121

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-ethoxycarbonyliminocarbamate?
The IUPAC name of benzyl (NE)-N-ethoxycarbonyliminocarbamate (CID 6186818) is benzyl (NE)-N-ethoxycarbonyliminocarbamate.
What is the SMILES notation for benzyl (NE)-N-ethoxycarbonyliminocarbamate?
The canonical SMILES for benzyl (NE)-N-ethoxycarbonyliminocarbamate is CCOC(=O)/N=N/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (NE)-N-ethoxycarbonyliminocarbamate?
The InChIKey is CKJYLQGWZBDKBR-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-16-10(14)12-13-11(15)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-12+.
What are the key properties of benzyl (NE)-N-ethoxycarbonyliminocarbamate?
benzyl (NE)-N-ethoxycarbonyliminocarbamate has a molecular weight of 236.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-ethoxycarbonyliminocarbamate is sourced from PubChem (CID 6186818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).