6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine

C12H14BrNO — CID 116837330

IUPAC6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc2c(c1)NC(C1CCC1)CO2
InChIInChI=1S/C12H14BrNO/c13-9-4-5-12-10(6-9)14-11(7-15-12)8-2-1-3-8/h4-6,8,11,14H,1-3,7H2
InChIKeyIYXHMRHMWUFXFU-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.42
Rot. Bonds1

About 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine

6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837330) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837330
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc2c(c1)NC(C1CCC1)CO2
InChIInChI=1S/C12H14BrNO/c13-9-4-5-12-10(6-9)14-11(7-15-12)8-2-1-3-8/h4-6,8,11,14H,1-3,7H2
InChIKeyIYXHMRHMWUFXFU-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837602
2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84634836
3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837297
6-bromo-3-(3,4-dimethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837284
6-bromo-3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837314
6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837282
9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine
CID 83902801
6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837716
(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 125486624
3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837310
6-ethyl-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837543

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine (CID 116837330) is 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine is Brc1ccc2c(c1)NC(C1CCC1)CO2.
What is the InChIKey of 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is IYXHMRHMWUFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-9-4-5-12-10(6-9)14-11(7-15-12)8-2-1-3-8/h4-6,8,11,14H,1-3,7H2.
What are the key properties of 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine?
6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 268.15 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).