ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate

C12H11ClO6 — CID 117462242

IUPACethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(c(Cl)c1OC)OCO2
InChIInChI=1S/C12H11ClO6/c1-3-17-12(15)9(14)6-4-7-11(19-5-18-7)8(13)10(6)16-2/h4H,3,5H2,1-2H3
InChIKeyOSQQIPHIGYTGFK-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.82
Rot. Bonds4

About ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate

ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate (PubChem CID 117462242) has the molecular formula C12H11ClO6 and a molecular weight of 286.67 g/mol. Its IUPAC name is ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
PubChem CID117462242
Molecular FormulaC12H11ClO6
Molecular Weight286.67 g/mol
Exact Mass286.02
IUPAC Nameethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(c(Cl)c1OC)OCO2
InChIInChI=1S/C12H11ClO6/c1-3-17-12(15)9(14)6-4-7-11(19-5-18-7)8(13)10(6)16-2/h4H,3,5H2,1-2H3
InChIKeyOSQQIPHIGYTGFK-UHFFFAOYSA-N
XLogP1.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 117458127
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
CID 131846213
ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
CID 117429556
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate (CID 117462242) is ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc2c(c(Cl)c1OC)OCO2.
What is the InChIKey of ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate?
The InChIKey is OSQQIPHIGYTGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO6/c1-3-17-12(15)9(14)6-4-7-11(19-5-18-7)8(13)10(6)16-2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate?
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate has a molecular weight of 286.67 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117462242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).