(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one

C13H14BrNO2 — CID 139246736

IUPAC(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESCC1(C)O[C@@H]2c3ccccc3C(=O)N2C[C@H]1Br
InChIInChI=1S/C13H14BrNO2/c1-13(2)10(14)7-15-11(16)8-5-3-4-6-9(8)12(15)17-13/h3-6,10,12H,7H2,1-2H3/t10-,12-/m1/s1
InChIKeyALDUHHUFLRBGLW-ZYHUDNBSSA-N
MW296.16 g/mol
LogP2.71
Rot. Bonds

About (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one

(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one (PubChem CID 139246736) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one.

Molecular Properties

Compound Name(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one
PubChem CID139246736
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESCC1(C)O[C@@H]2c3ccccc3C(=O)N2C[C@H]1Br
InChIInChI=1S/C13H14BrNO2/c1-13(2)10(14)7-15-11(16)8-5-3-4-6-9(8)12(15)17-13/h3-6,10,12H,7H2,1-2H3/t10-,12-/m1/s1
InChIKeyALDUHHUFLRBGLW-ZYHUDNBSSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one?
The IUPAC name of (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one (CID 139246736) is (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one.
What is the SMILES notation for (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one?
The canonical SMILES for (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one is CC1(C)O[C@@H]2c3ccccc3C(=O)N2C[C@H]1Br.
What is the InChIKey of (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one?
The InChIKey is ALDUHHUFLRBGLW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2)10(14)7-15-11(16)8-5-3-4-6-9(8)12(15)17-13/h3-6,10,12H,7H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one?
(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one has a molecular weight of 296.16 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one is sourced from PubChem (CID 139246736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).