3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile

C11H11BrN2O — CID 144958472

IUPAC3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile
SMILESN#CCC[C@H]1CNc2cc(Br)ccc2O1
InChIInChI=1S/C11H11BrN2O/c12-8-3-4-11-10(6-8)14-7-9(15-11)2-1-5-13/h3-4,6,9,14H,1-2,7H2/t9-/m0/s1
InChIKeyFKROEINWDCCDIJ-VIFPVBQESA-N
MW267.13 g/mol
LogP2.93
Rot. Bonds2

About 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile

3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile (PubChem CID 144958472) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile
PubChem CID144958472
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile
SMILESN#CCC[C@H]1CNc2cc(Br)ccc2O1
InChIInChI=1S/C11H11BrN2O/c12-8-3-4-11-10(6-8)14-7-9(15-11)2-1-5-13/h3-4,6,9,14H,1-2,7H2/t9-/m0/s1
InChIKeyFKROEINWDCCDIJ-VIFPVBQESA-N
XLogP2.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile?
The IUPAC name of 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile (CID 144958472) is 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile?
The canonical SMILES for 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile is N#CCC[C@H]1CNc2cc(Br)ccc2O1.
What is the InChIKey of 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile?
The InChIKey is FKROEINWDCCDIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-8-3-4-11-10(6-8)14-7-9(15-11)2-1-5-13/h3-4,6,9,14H,1-2,7H2/t9-/m0/s1.
What are the key properties of 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile?
3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile has a molecular weight of 267.13 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile is sourced from PubChem (CID 144958472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).