2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid

C10H7ClO6 — CID 117400131

IUPAC2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C10H7ClO6/c1-15-8-4(7(12)10(13)14)2-5-9(6(8)11)17-3-16-5/h2H,3H2,1H3,(H,13,14)
InChIKeyANRKBFYDCLORMP-UHFFFAOYSA-N
MW258.61 g/mol
LogP1.34
Rot. Bonds3

About 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid

2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid (PubChem CID 117400131) has the molecular formula C10H7ClO6 and a molecular weight of 258.61 g/mol. Its IUPAC name is 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
PubChem CID117400131
Molecular FormulaC10H7ClO6
Molecular Weight258.61 g/mol
Exact Mass257.99
IUPAC Name2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C10H7ClO6/c1-15-8-4(7(12)10(13)14)2-5-9(6(8)11)17-3-16-5/h2H,3H2,1H3,(H,13,14)
InChIKeyANRKBFYDCLORMP-UHFFFAOYSA-N
XLogP1.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.61
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid (CID 117400131) is 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid is COc1c(C(=O)C(=O)O)cc2c(c1Cl)OCO2.
What is the InChIKey of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The InChIKey is ANRKBFYDCLORMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO6/c1-15-8-4(7(12)10(13)14)2-5-9(6(8)11)17-3-16-5/h2H,3H2,1H3,(H,13,14).
What are the key properties of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid has a molecular weight of 258.61 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).