(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C14H11BrN2O2 — CID 66464478

IUPAC(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1ccc(Br)nc1)N1CCOc2ccccc21
InChIInChI=1S/C14H11BrN2O2/c15-13-6-5-10(9-16-13)14(18)17-7-8-19-12-4-2-1-3-11(12)17/h1-6,9H,7-8H2
InChIKeyJRLCJDRIUXMMML-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.88
Rot. Bonds1

About (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 66464478) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID66464478
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1ccc(Br)nc1)N1CCOc2ccccc21
InChIInChI=1S/C14H11BrN2O2/c15-13-6-5-10(9-16-13)14(18)17-7-8-19-12-4-2-1-3-11(12)17/h1-6,9H,7-8H2
InChIKeyJRLCJDRIUXMMML-UHFFFAOYSA-N
XLogP2.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
2,3-dihydro-1,4-benzoxazin-4-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111332091
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 31921302
N-[[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]acetamide
CID 43071892
2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone
CID 163390030
2,3-dihydro-1,4-benzoxazin-4-yl-(3-methylfuran-2-yl)methanone
CID 47182100
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 61259094
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102705146
2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
CID 11580279
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethanesulfonamide
CID 100785328

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 66464478) is (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C(c1ccc(Br)nc1)N1CCOc2ccccc21.
What is the InChIKey of (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is JRLCJDRIUXMMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-13-6-5-10(9-16-13)14(18)17-7-8-19-12-4-2-1-3-11(12)17/h1-6,9H,7-8H2.
What are the key properties of (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 319.16 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 66464478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).