3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid

C13H10ClNO5 — CID 117476311

IUPAC3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1(C)Oc2cc(-c3cc(C(=O)O)on3)cc(Cl)c2O1
InChIInChI=1S/C13H10ClNO5/c1-13(2)18-9-4-6(3-7(14)11(9)19-13)8-5-10(12(16)17)20-15-8/h3-5H,1-2H3,(H,16,17)
InChIKeyRGSMVTYVBCQMQR-UHFFFAOYSA-N
MW295.68 g/mol
LogP3.20
Rot. Bonds2

About 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid

3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117476311) has the molecular formula C13H10ClNO5 and a molecular weight of 295.68 g/mol. Its IUPAC name is 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117476311
Molecular FormulaC13H10ClNO5
Molecular Weight295.68 g/mol
Exact Mass295.02
IUPAC Name3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1(C)Oc2cc(-c3cc(C(=O)O)on3)cc(Cl)c2O1
InChIInChI=1S/C13H10ClNO5/c1-13(2)18-9-4-6(3-7(14)11(9)19-13)8-5-10(12(16)17)20-15-8/h3-5H,1-2H3,(H,16,17)
InChIKeyRGSMVTYVBCQMQR-UHFFFAOYSA-N
XLogP3.20
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic 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

3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117473796
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827
3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117422508
4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117418419
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117473795
3-(3-chloro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117493548
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid (CID 117476311) is 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid is CC1(C)Oc2cc(-c3cc(C(=O)O)on3)cc(Cl)c2O1.
What is the InChIKey of 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is RGSMVTYVBCQMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5/c1-13(2)18-9-4-6(3-7(14)11(9)19-13)8-5-10(12(16)17)20-15-8/h3-5H,1-2H3,(H,16,17).
What are the key properties of 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid?
3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 295.68 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).