2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride

C9H5ClO4 — CID 11052984

IUPAC2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
SMILESO=C(Cl)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H5ClO4/c10-9(12)8(11)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2
InChIKeyIGGPPJXZNDJOTR-UHFFFAOYSA-N
MW212.59 g/mol
LogP1.36
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride

2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride (PubChem CID 11052984) has the molecular formula C9H5ClO4 and a molecular weight of 212.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
PubChem CID11052984
Molecular FormulaC9H5ClO4
Molecular Weight212.59 g/mol
Exact Mass211.99
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
SMILESO=C(Cl)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H5ClO4/c10-9(12)8(11)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2
InChIKeyIGGPPJXZNDJOTR-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.59
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59303845
CID 59303845
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
CID 82116103
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione
CID 59213856
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride (CID 11052984) is 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride is O=C(Cl)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride?
The InChIKey is IGGPPJXZNDJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO4/c10-9(12)8(11)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride?
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride has a molecular weight of 212.59 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride is sourced from PubChem (CID 11052984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).