1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C16H14N2O6 — CID 8649040

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14N2O6/c19-12(10-24-14-3-1-6-17-16(14)18(20)21)11-4-5-13-15(9-11)23-8-2-7-22-13/h1,3-6,9H,2,7-8,10H2
InChIKeyPWOTUIMKBRKTHX-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.41
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 8649040) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID8649040
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14N2O6/c19-12(10-24-14-3-1-6-17-16(14)18(20)21)11-4-5-13-15(9-11)23-8-2-7-22-13/h1,3-6,9H,2,7-8,10H2
InChIKeyPWOTUIMKBRKTHX-UHFFFAOYSA-N
XLogP2.41
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenoxy)ethanone
CID 9013412
1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 18077402
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
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
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202836
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 9196481
N-cyclopropyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3578333
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
2-[(2-nitro-3-pyridinyl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 52890111
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
CID 116571072

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 8649040) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is PWOTUIMKBRKTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-12(10-24-14-3-1-6-17-16(14)18(20)21)11-4-5-13-15(9-11)23-8-2-7-22-13/h1,3-6,9H,2,7-8,10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 330.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 8649040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).