(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate

C12H10N2O5 — CID 18085406

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCc1nnc(COC(=O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H10N2O5/c1-7-13-14-11(19-7)5-16-12(15)8-2-3-9-10(4-8)18-6-17-9/h2-4H,5-6H2,1H3
InChIKeyWIAFLPQAGQRCHT-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.46
Rot. Bonds3

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 18085406) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID18085406
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCc1nnc(COC(=O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H10N2O5/c1-7-13-14-11(19-7)5-16-12(15)8-2-3-9-10(4-8)18-6-17-9/h2-4H,5-6H2,1H3
InChIKeyWIAFLPQAGQRCHT-UHFFFAOYSA-N
XLogP1.46
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491145
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 20946589
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
CID 97009399
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 71905182
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
CID 56528427

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 18085406) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate is Cc1nnc(COC(=O)c2ccc3c(c2)OCO3)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is WIAFLPQAGQRCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-7-13-14-11(19-7)5-16-12(15)8-2-3-9-10(4-8)18-6-17-9/h2-4H,5-6H2,1H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18085406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).