ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate

C16H17NO4 — CID 135470572

IUPACethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/C2=C(O)CCCC2=O)c1
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)11-5-3-6-12(9-11)17-10-13-14(18)7-4-8-15(13)19/h3,5-6,9-10,18H,2,4,7-8H2,1H3/b17-10+
InChIKeyZMRAPQUNQABZER-LICLKQGHSA-N
MW287.32 g/mol
LogP3.13
Rot. Bonds4

About ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate

ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (PubChem CID 135470572) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
PubChem CID135470572
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/C2=C(O)CCCC2=O)c1
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)11-5-3-6-12(9-11)17-10-13-14(18)7-4-8-15(13)19/h3,5-6,9-10,18H,2,4,7-8H2,1H3/b17-10+
InChIKeyZMRAPQUNQABZER-LICLKQGHSA-N
XLogP3.13
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
ethyl 3-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoate
CID 4654429
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857831
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (CID 135470572) is ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is CCOC(=O)c1cccc(/N=C/C2=C(O)CCCC2=O)c1.
What is the InChIKey of ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The InChIKey is ZMRAPQUNQABZER-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-21-16(20)11-5-3-6-12(9-11)17-10-13-14(18)7-4-8-15(13)19/h3,5-6,9-10,18H,2,4,7-8H2,1H3/b17-10+.
What are the key properties of ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is sourced from PubChem (CID 135470572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).