3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine

C12H11BrN2O3 — CID 117495906

IUPAC3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc3c(c2Br)OCCCO3)no1
InChIInChI=1S/C12H11BrN2O3/c13-11-7(8-6-10(14)18-15-8)2-3-9-12(11)17-5-1-4-16-9/h2-3,6H,1,4-5,14H2
InChIKeyMCBYXNSHTCSNHM-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.85
Rot. Bonds1

About 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine

3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine (PubChem CID 117495906) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
PubChem CID117495906
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc3c(c2Br)OCCCO3)no1
InChIInChI=1S/C12H11BrN2O3/c13-11-7(8-6-10(14)18-15-8)2-3-9-12(11)17-5-1-4-16-9/h2-3,6H,1,4-5,14H2
InChIKeyMCBYXNSHTCSNHM-UHFFFAOYSA-N
XLogP2.85
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-5-amine
CID 117372927
6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 136995197
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
CID 117378355
5-(5-amino-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117339872
3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117475313
3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
CID 117454787
3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazol-5-amine
CID 117409856
5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454777
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)-1,2-oxazol-5-amine
CID 117498173
5-(5-amino-1,2-oxazol-3-yl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 136942211
4-(5-amino-1,2-oxazol-3-yl)benzene-1,3-diol
CID 137015302
3-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117429491

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine (CID 117495906) is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine is Nc1cc(-c2ccc3c(c2Br)OCCCO3)no1.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
The InChIKey is MCBYXNSHTCSNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-11-7(8-6-10(14)18-15-8)2-3-9-12(11)17-5-1-4-16-9/h2-3,6H,1,4-5,14H2.
What are the key properties of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine has a molecular weight of 311.13 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117495906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).