8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

C10H12BrNO — CID 79017783

IUPAC8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC1CNc2cccc(Br)c2O1
InChIInChI=1S/C10H12BrNO/c1-2-7-6-12-9-5-3-4-8(11)10(9)13-7/h3-5,7,12H,2,6H2,1H3
InChIKeyYYOBYGNOVQLNEE-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.03
Rot. Bonds1

About 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 79017783) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID79017783
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC1CNc2cccc(Br)c2O1
InChIInChI=1S/C10H12BrNO/c1-2-7-6-12-9-5-3-4-8(11)10(9)13-7/h3-5,7,12H,2,6H2,1H3
InChIKeyYYOBYGNOVQLNEE-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94975883
8-bromo-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81496941
2-(8-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81495370
8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 83825671
(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83816817
8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81495008
8-bromo-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81496466
[(2R)-8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanol
CID 170730196
2-(1-benzofuran-2-yl)-8-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 81495338
8-bromo-2-(5-bromo-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82970269
8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 71742733
6-bromo-4,4-dimethyl-1,2,3,4a,10,10a-hexahydrophenoxazine
CID 114287306

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine (CID 79017783) is 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine is CCC1CNc2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is YYOBYGNOVQLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-2-7-6-12-9-5-3-4-8(11)10(9)13-7/h3-5,7,12H,2,6H2,1H3.
What are the key properties of 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 242.12 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 79017783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).