5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one

C13H16BrNO2 — CID 59700557

IUPAC5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
SMILESO=C(CCCCBr)N1CCOc2ccccc21
InChIInChI=1S/C13H16BrNO2/c14-8-4-3-7-13(16)15-9-10-17-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-10H2
InChIKeyIWXUFCQMOCVZLE-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.98
Rot. Bonds4

About 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one

5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one (PubChem CID 59700557) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
PubChem CID59700557
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
SMILESO=C(CCCCBr)N1CCOc2ccccc21
InChIInChI=1S/C13H16BrNO2/c14-8-4-3-7-13(16)15-9-10-17-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-10H2
InChIKeyIWXUFCQMOCVZLE-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 31921669
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 75424297
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
3-(2,3-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 60553288
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-2-ylethanone
CID 43062773
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92825827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one (CID 59700557) is 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one is O=C(CCCCBr)N1CCOc2ccccc21.
What is the InChIKey of 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one?
The InChIKey is IWXUFCQMOCVZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-8-4-3-7-13(16)15-9-10-17-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-10H2.
What are the key properties of 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one?
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one has a molecular weight of 298.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one is sourced from PubChem (CID 59700557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).