ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate

C10H10O4 — CID 176849330

IUPACethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
SMILES[2H]C1([2H])Oc2cccc(C(=O)OCC)c2O1
InChIInChI=1S/C10H10O4/c1-2-12-10(11)7-4-3-5-8-9(7)14-6-13-8/h3-5H,2,6H2,1H3/i6D2
InChIKeyTYQKHCZKVCIXAJ-NCYHJHSESA-N
MW196.20 g/mol
LogP1.59
Rot. Bonds2

About ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate

ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate (PubChem CID 176849330) has the molecular formula C10H10O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
PubChem CID176849330
Molecular FormulaC10H10O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
SMILES[2H]C1([2H])Oc2cccc(C(=O)OCC)c2O1
InChIInChI=1S/C10H10O4/c1-2-12-10(11)7-4-3-5-8-9(7)14-6-13-8/h3-5H,2,6H2,1H3/i6D2
InChIKeyTYQKHCZKVCIXAJ-NCYHJHSESA-N
XLogP1.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
ethyl 2H-chromene-8-carboxylate
CID 140970389
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60598433
ethyl 3-amino-3,4-dihydro-2H-chromene-8-carboxylate
CID 131490898
(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60594429
ethyl 9H-xanthene-1-carboxylate
CID 53405461
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl benzene-1,2-dicarboxylate;oxolan-2-one
CID 161111300
ethyl 3-amino-2-fluorobenzoate
CID 46311258

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate (CID 176849330) is ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate is [2H]C1([2H])Oc2cccc(C(=O)OCC)c2O1.
What is the InChIKey of ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate?
The InChIKey is TYQKHCZKVCIXAJ-NCYHJHSESA-N. The full InChI is InChI=1S/C10H10O4/c1-2-12-10(11)7-4-3-5-8-9(7)14-6-13-8/h3-5H,2,6H2,1H3/i6D2.
What are the key properties of ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate?
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 176849330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).