2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid

C10H7ClO5 — CID 117358406

IUPAC2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESCc1c2c(cc(Cl)c1C(=O)C(=O)O)OCO2
InChIInChI=1S/C10H7ClO5/c1-4-7(8(12)10(13)14)5(11)2-6-9(4)16-3-15-6/h2H,3H2,1H3,(H,13,14)
InChIKeyCYIHREHXLLPRQJ-UHFFFAOYSA-N
MW242.61 g/mol
LogP1.64
Rot. Bonds2

About 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid

2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid (PubChem CID 117358406) has the molecular formula C10H7ClO5 and a molecular weight of 242.61 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
PubChem CID117358406
Molecular FormulaC10H7ClO5
Molecular Weight242.61 g/mol
Exact Mass242.00
IUPAC Name2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESCc1c2c(cc(Cl)c1C(=O)C(=O)O)OCO2
InChIInChI=1S/C10H7ClO5/c1-4-7(8(12)10(13)14)5(11)2-6-9(4)16-3-15-6/h2H,3H2,1H3,(H,13,14)
InChIKeyCYIHREHXLLPRQJ-UHFFFAOYSA-N
XLogP1.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetic acid
CID 117344307
4,6-dimethyl-1,3-benzodioxol-5-ol
CID 59638998
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid (CID 117358406) is 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid is Cc1c2c(cc(Cl)c1C(=O)C(=O)O)OCO2.
What is the InChIKey of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The InChIKey is CYIHREHXLLPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5/c1-4-7(8(12)10(13)14)5(11)2-6-9(4)16-3-15-6/h2H,3H2,1H3,(H,13,14).
What are the key properties of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid has a molecular weight of 242.61 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117358406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).