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

C11H9ClO5 — CID 117394741

IUPAC2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESCC1(C)Oc2cc(C(=O)C(=O)O)cc(Cl)c2O1
InChIInChI=1S/C11H9ClO5/c1-11(2)16-7-4-5(8(13)10(14)15)3-6(12)9(7)17-11/h3-4H,1-2H3,(H,14,15)
InChIKeyYRCUSXGFGSCLQE-UHFFFAOYSA-N
MW256.64 g/mol
LogP2.11
Rot. Bonds2

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

2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid (PubChem CID 117394741) has the molecular formula C11H9ClO5 and a molecular weight of 256.64 g/mol. Its IUPAC name is 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
PubChem CID117394741
Molecular FormulaC11H9ClO5
Molecular Weight256.64 g/mol
Exact Mass256.01
IUPAC Name2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESCC1(C)Oc2cc(C(=O)C(=O)O)cc(Cl)c2O1
InChIInChI=1S/C11H9ClO5/c1-11(2)16-7-4-5(8(13)10(14)15)3-6(12)9(7)17-11/h3-4H,1-2H3,(H,14,15)
InChIKeyYRCUSXGFGSCLQE-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 52.11
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

3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117476311
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117397457
2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84789367
4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol
CID 84715015
4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117418419
7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid
CID 84688184
1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117425116
2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117374840
2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
CID 117443401
[1-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452645
2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid
CID 70383915

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid (CID 117394741) is 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid is CC1(C)Oc2cc(C(=O)C(=O)O)cc(Cl)c2O1.
What is the InChIKey of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The InChIKey is YRCUSXGFGSCLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO5/c1-11(2)16-7-4-5(8(13)10(14)15)3-6(12)9(7)17-11/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid has a molecular weight of 256.64 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117394741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).