[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate

C13H16N2O3 — CID 58988449

IUPAC[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)/C(=N/O)CC2
InChIInChI=1S/C13H16N2O3/c1-3-15(2)13(16)18-10-6-4-9-5-7-12(14-17)11(9)8-10/h4,6,8,17H,3,5,7H2,1-2H3/b14-12+
InChIKeyIZWAIZRBKLEOFY-WYMLVPIESA-N
MW248.28 g/mol
LogP2.26
Rot. Bonds2

About [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate

[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate (PubChem CID 58988449) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate
PubChem CID58988449
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)/C(=N/O)CC2
InChIInChI=1S/C13H16N2O3/c1-3-15(2)13(16)18-10-6-4-9-5-7-12(14-17)11(9)8-10/h4,6,8,17H,3,5,7H2,1-2H3/b14-12+
InChIKeyIZWAIZRBKLEOFY-WYMLVPIESA-N
XLogP2.26
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate (CID 58988449) is [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1ccc2c(c1)/C(=N/O)CC2.
What is the InChIKey of [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate?
The InChIKey is IZWAIZRBKLEOFY-WYMLVPIESA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-15(2)13(16)18-10-6-4-9-5-7-12(14-17)11(9)8-10/h4,6,8,17H,3,5,7H2,1-2H3/b14-12+.
What are the key properties of [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate?
[(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate has a molecular weight of 248.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-hydroxyimino-1,2-dihydroinden-5-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 58988449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).