ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate

C12H11ClO5 — CID 117429556

IUPACethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C12H11ClO5/c1-2-17-12(15)10(14)9-4-8(13)3-7-5-16-6-18-11(7)9/h3-4H,2,5-6H2,1H3
InChIKeyICFXMZNHDZRTIO-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate

ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate (PubChem CID 117429556) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
PubChem CID117429556
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Nameethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C12H11ClO5/c1-2-17-12(15)10(14)9-4-8(13)3-7-5-16-6-18-11(7)9/h3-4H,2,5-6H2,1H3
InChIKeyICFXMZNHDZRTIO-UHFFFAOYSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate (CID 117429556) is ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(Cl)cc2c1OCOC2.
What is the InChIKey of ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate?
The InChIKey is ICFXMZNHDZRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-2-17-12(15)10(14)9-4-8(13)3-7-5-16-6-18-11(7)9/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate?
ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate has a molecular weight of 270.67 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate is sourced from PubChem (CID 117429556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).