1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone

C17H15NO6 — CID 9013412

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15NO6/c19-14(11-24-15-5-2-1-4-13(15)18(20)21)12-6-7-16-17(10-12)23-9-3-8-22-16/h1-2,4-7,10H,3,8-9,11H2
InChIKeyQFANADAIGOXYJA-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.02
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 9013412) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID9013412
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15NO6/c19-14(11-24-15-5-2-1-4-13(15)18(20)21)12-6-7-16-17(10-12)23-9-3-8-22-16/h1-2,4-7,10H,3,8-9,11H2
InChIKeyQFANADAIGOXYJA-UHFFFAOYSA-N
XLogP3.02
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 8649040
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 35460918
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 39708384
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202836
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone (CID 9013412) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is QFANADAIGOXYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c19-14(11-24-15-5-2-1-4-13(15)18(20)21)12-6-7-16-17(10-12)23-9-3-8-22-16/h1-2,4-7,10H,3,8-9,11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 329.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 9013412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).