ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate

C13H17NO6 — CID 137295393

IUPACethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cc(O)c(OC)c(OC)c1O
InChIInChI=1S/C13H17NO6/c1-4-20-10(16)7-14-6-8-5-9(15)12(18-2)13(19-3)11(8)17/h5-6,15,17H,4,7H2,1-3H3/b14-6+
InChIKeyHOWKEXVORJSZBJ-MKMNVTDBSA-N
MW283.28 g/mol
LogP1.10
Rot. Bonds6

About ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate

ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate (PubChem CID 137295393) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate
PubChem CID137295393
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Nameethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cc(O)c(OC)c(OC)c1O
InChIInChI=1S/C13H17NO6/c1-4-20-10(16)7-14-6-8-5-9(15)12(18-2)13(19-3)11(8)17/h5-6,15,17H,4,7H2,1-3H3/b14-6+
InChIKeyHOWKEXVORJSZBJ-MKMNVTDBSA-N
XLogP1.10
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate (CID 137295393) is ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate is CCOC(=O)C/N=C/c1cc(O)c(OC)c(OC)c1O.
What is the InChIKey of ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate?
The InChIKey is HOWKEXVORJSZBJ-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H17NO6/c1-4-20-10(16)7-14-6-8-5-9(15)12(18-2)13(19-3)11(8)17/h5-6,15,17H,4,7H2,1-3H3/b14-6+.
What are the key properties of ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate?
ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate has a molecular weight of 283.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate is sourced from PubChem (CID 137295393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).