7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

C13H12BrNO2S — CID 65283506

IUPAC7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc(Br)c(-c2cc3c(cc2N)OCCO3)s1
InChIInChI=1S/C13H12BrNO2S/c1-7-4-9(14)13(18-7)8-5-11-12(6-10(8)15)17-3-2-16-11/h4-6H,2-3,15H2,1H3
InChIKeyBGZWHFWTYJMAAY-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.84
Rot. Bonds1

About 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 65283506) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID65283506
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc(Br)c(-c2cc3c(cc2N)OCCO3)s1
InChIInChI=1S/C13H12BrNO2S/c1-7-4-9(14)13(18-7)8-5-11-12(6-10(8)15)17-3-2-16-11/h4-6H,2-3,15H2,1H3
InChIKeyBGZWHFWTYJMAAY-UHFFFAOYSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 65283506) is 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1cc(Br)c(-c2cc3c(cc2N)OCCO3)s1.
What is the InChIKey of 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is BGZWHFWTYJMAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-7-4-9(14)13(18-7)8-5-11-12(6-10(8)15)17-3-2-16-11/h4-6H,2-3,15H2,1H3.
What are the key properties of 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 326.22 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 65283506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).