8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine

C16H16BrNO3 — CID 81496466

IUPAC8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc(C2CNc3cccc(Br)c3O2)cc1OC
InChIInChI=1S/C16H16BrNO3/c1-19-13-7-6-10(8-14(13)20-2)15-9-18-12-5-3-4-11(17)16(12)21-15/h3-8,15,18H,9H2,1-2H3
InChIKeyXBOMQHSPOCRMJV-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.01
Rot. Bonds3

About 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine

8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81496466) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81496466
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc(C2CNc3cccc(Br)c3O2)cc1OC
InChIInChI=1S/C16H16BrNO3/c1-19-13-7-6-10(8-14(13)20-2)15-9-18-12-5-3-4-11(17)16(12)21-15/h3-8,15,18H,9H2,1-2H3
InChIKeyXBOMQHSPOCRMJV-UHFFFAOYSA-N
XLogP4.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 81496466) is 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine is COc1ccc(C2CNc3cccc(Br)c3O2)cc1OC.
What is the InChIKey of 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is XBOMQHSPOCRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-13-7-6-10(8-14(13)20-2)15-9-18-12-5-3-4-11(17)16(12)21-15/h3-8,15,18H,9H2,1-2H3.
What are the key properties of 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 350.21 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81496466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).