2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone

C15H13BrN2O2 — CID 116550365

IUPAC2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1CNc2ccccc2O1
InChIInChI=1S/C15H13BrN2O2/c16-10-5-6-11(17-8-10)7-13(19)15-9-18-12-3-1-2-4-14(12)20-15/h1-6,8,15,18H,7,9H2
InChIKeyLFGWNNFZGCSCBJ-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.83
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone

2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone (PubChem CID 116550365) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
PubChem CID116550365
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1CNc2ccccc2O1
InChIInChI=1S/C15H13BrN2O2/c16-10-5-6-11(17-8-10)7-13(19)15-9-18-12-3-1-2-4-14(12)20-15/h1-6,8,15,18H,7,9H2
InChIKeyLFGWNNFZGCSCBJ-UHFFFAOYSA-N
XLogP2.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550378
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone
CID 115801104
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone
CID 116550173
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
CID 106736134
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
CID 116550220
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 63823743
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
N-(3-bromophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24694997
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone (CID 116550365) is 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone is O=C(Cc1ccc(Br)cn1)C1CNc2ccccc2O1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The InChIKey is LFGWNNFZGCSCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-10-5-6-11(17-8-10)7-13(19)15-9-18-12-3-1-2-4-14(12)20-15/h1-6,8,15,18H,7,9H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone has a molecular weight of 333.19 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone is sourced from PubChem (CID 116550365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).