(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane

C11H16BrNO2 — CID 91192897

IUPAC(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane
SMILESCC.OCC1COc2cccc(Br)c2N1
InChIInChI=1S/C9H10BrNO2.C2H6/c10-7-2-1-3-8-9(7)11-6(4-12)5-13-8;1-2/h1-3,6,11-12H,4-5H2;1-2H3
InChIKeyJRDMCXVOROJQPI-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.64
Rot. Bonds1

About (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane

(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane (PubChem CID 91192897) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane.

Molecular Properties

Compound Name(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane
PubChem CID91192897
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane
SMILESCC.OCC1COc2cccc(Br)c2N1
InChIInChI=1S/C9H10BrNO2.C2H6/c10-7-2-1-3-8-9(7)11-6(4-12)5-13-8;1-2/h1-3,6,11-12H,4-5H2;1-2H3
InChIKeyJRDMCXVOROJQPI-UHFFFAOYSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 117110697
(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 59185838
[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
CID 59020655
(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 68554157
ethane;N-[(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methyl]acetamide
CID 90710396
3-propyl-3,4-dihydro-2H-1,4-benzoxazine
CID 20571251
(5-bromo-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 143663551
5-bromo-3-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 126644644
1-(8-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)-N-methylmethanamine
CID 84636424
3-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 84652608
3-(2,3-dihydro-1H-benzo[f][1,4]benzoxazin-2-yl)-N-methylpropan-1-amine
CID 84636107
3-(7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84620908

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane?
The IUPAC name of (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane (CID 91192897) is (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane.
What is the SMILES notation for (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane?
The canonical SMILES for (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane is CC.OCC1COc2cccc(Br)c2N1.
What is the InChIKey of (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane?
The InChIKey is JRDMCXVOROJQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2.C2H6/c10-7-2-1-3-8-9(7)11-6(4-12)5-13-8;1-2/h1-3,6,11-12H,4-5H2;1-2H3.
What are the key properties of (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane?
(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane has a molecular weight of 274.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane is sourced from PubChem (CID 91192897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).