ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate

C10H8Cl2O4 — CID 52911141

IUPACethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OC(Cl)(Cl)O2
InChIInChI=1S/C10H8Cl2O4/c1-2-14-9(13)6-3-4-7-8(5-6)16-10(11,12)15-7/h3-5H,2H2,1H3
InChIKeyOLYCPVVGERXCJQ-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.72
Rot. Bonds2

About ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate

ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate (PubChem CID 52911141) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
PubChem CID52911141
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Nameethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OC(Cl)(Cl)O2
InChIInChI=1S/C10H8Cl2O4/c1-2-14-9(13)6-3-4-7-8(5-6)16-10(11,12)15-7/h3-5H,2H2,1H3
InChIKeyOLYCPVVGERXCJQ-UHFFFAOYSA-N
XLogP2.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158
ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
CID 121433253
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate (CID 52911141) is ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate is CCOC(=O)c1ccc2c(c1)OC(Cl)(Cl)O2.
What is the InChIKey of ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is OLYCPVVGERXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c1-2-14-9(13)6-3-4-7-8(5-6)16-10(11,12)15-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate?
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 263.08 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 52911141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).