3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole

C10H7ClN2O3 — CID 112571996

IUPAC3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
SMILESClc1noc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C10H7ClN2O3/c11-10-12-9(16-13-10)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2
InChIKeyIOZWDKLJUJQAQC-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.16
Rot. Bonds1

About 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole

3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole (PubChem CID 112571996) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
PubChem CID112571996
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
SMILESClc1noc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C10H7ClN2O3/c11-10-12-9(16-13-10)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2
InChIKeyIOZWDKLJUJQAQC-UHFFFAOYSA-N
XLogP2.16
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571955
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61323972
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62946123
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571868
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine
CID 79557105
3-[(2R,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
CID 128884565
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-amine
CID 82079467
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 82307863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole (CID 112571996) is 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole is Clc1noc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
The InChIKey is IOZWDKLJUJQAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-10-12-9(16-13-10)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2.
What are the key properties of 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole?
3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole has a molecular weight of 238.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).