ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate

C16H19NO3 — CID 920396

IUPACethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C=C1\CCCCC1=O
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)13-8-4-5-9-14(13)17-11-12-7-3-6-10-15(12)18/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3/b12-11+
InChIKeySATRNEABZQPKNK-VAWYXSNFSA-N
MW273.33 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate

ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate (PubChem CID 920396) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate
PubChem CID920396
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C=C1\CCCCC1=O
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)13-8-4-5-9-14(13)17-11-12-7-3-6-10-15(12)18/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3/b12-11+
InChIKeySATRNEABZQPKNK-VAWYXSNFSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate (CID 920396) is ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate is CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O.
What is the InChIKey of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
The InChIKey is SATRNEABZQPKNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-16(19)13-8-4-5-9-14(13)17-11-12-7-3-6-10-15(12)18/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3/b12-11+.
What are the key properties of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate?
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate has a molecular weight of 273.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoate is sourced from PubChem (CID 920396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).