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

C12H10BrNO3 — CID 102974620

IUPAC2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
SMILESBrc1nc(-c2ccc3c(c2)OCCCO3)co1
InChIInChI=1S/C12H10BrNO3/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10/h2-3,6-7H,1,4-5H2
InChIKeyWEYBLCSFCNGPIP-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.27
Rot. Bonds1

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

2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole (PubChem CID 102974620) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
PubChem CID102974620
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
SMILESBrc1nc(-c2ccc3c(c2)OCCCO3)co1
InChIInChI=1S/C12H10BrNO3/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10/h2-3,6-7H,1,4-5H2
InChIKeyWEYBLCSFCNGPIP-UHFFFAOYSA-N
XLogP3.27
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-oxazole
CID 82127137
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-2-yl]ethanamine
CID 82295111
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
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)phenol
CID 83128683
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 116897223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole?
The IUPAC name of 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole (CID 102974620) is 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole.
What is the SMILES notation for 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole?
The canonical SMILES for 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole is Brc1nc(-c2ccc3c(c2)OCCCO3)co1.
What is the InChIKey of 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole?
The InChIKey is WEYBLCSFCNGPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-12-14-9(7-17-12)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 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole?
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole has a molecular weight of 296.12 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole is sourced from PubChem (CID 102974620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).