2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid

C10H8O5 — CID 117297042

IUPAC2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid
SMILESCc1ccc(C(=O)C(=O)O)c2c1OCO2
InChIInChI=1S/C10H8O5/c1-5-2-3-6(7(11)10(12)13)9-8(5)14-4-15-9/h2-3H,4H2,1H3,(H,12,13)
InChIKeyLAIBLANKJLJLQX-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.99
Rot. Bonds2

About 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid

2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid (PubChem CID 117297042) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid
PubChem CID117297042
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid
SMILESCc1ccc(C(=O)C(=O)O)c2c1OCO2
InChIInChI=1S/C10H8O5/c1-5-2-3-6(7(11)10(12)13)9-8(5)14-4-15-9/h2-3H,4H2,1H3,(H,12,13)
InChIKeyLAIBLANKJLJLQX-UHFFFAOYSA-N
XLogP0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117305820
4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetic acid
CID 117344307
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 162486514
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
2-(7-methyl-1,3-benzodioxol-4-yl)propan-2-amine
CID 117283610

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid (CID 117297042) is 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid is Cc1ccc(C(=O)C(=O)O)c2c1OCO2.
What is the InChIKey of 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
The InChIKey is LAIBLANKJLJLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c1-5-2-3-6(7(11)10(12)13)9-8(5)14-4-15-9/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid has a molecular weight of 208.17 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 117297042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).