5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole

C12H10ClNO3 — CID 80645898

IUPAC5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
SMILESClc1cc(-c2ccc3c(c2)OCCCO3)no1
InChIInChI=1S/C12H10ClNO3/c13-12-7-9(14-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10/h2-3,6-7H,1,4-5H2
InChIKeyDVABBDSLVOMQLF-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.16
Rot. Bonds1

About 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole

5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole (PubChem CID 80645898) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
PubChem CID80645898
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
SMILESClc1cc(-c2ccc3c(c2)OCCCO3)no1
InChIInChI=1S/C12H10ClNO3/c13-12-7-9(14-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10/h2-3,6-7H,1,4-5H2
InChIKeyDVABBDSLVOMQLF-UHFFFAOYSA-N
XLogP3.16
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223951
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
CID 102974620
3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
CID 112571996
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-5-yl]ethanol
CID 65017848
5-chloro-3-(4-iodophenyl)-1,2-oxazole
CID 18612669
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965
5-chloro-3-(5-chloro-1,2-oxazol-3-yl)-1,2-oxazole
CID 102102777

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole?
The IUPAC name of 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole (CID 80645898) is 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole.
What is the SMILES notation for 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole?
The canonical SMILES for 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole is Clc1cc(-c2ccc3c(c2)OCCCO3)no1.
What is the InChIKey of 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole?
The InChIKey is DVABBDSLVOMQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-12-7-9(14-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10/h2-3,6-7H,1,4-5H2.
What are the key properties of 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole?
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole has a molecular weight of 251.67 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole is sourced from PubChem (CID 80645898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).