1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone

C17H15NO6 — CID 8560279

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO6/c1-11-2-4-15(13(8-11)18(20)21)24-10-14(19)12-3-5-16-17(9-12)23-7-6-22-16/h2-5,8-9H,6-7,10H2,1H3
InChIKeyKEFQJKPUKDLCRA-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.94
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 8560279) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID8560279
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO6/c1-11-2-4-15(13(8-11)18(20)21)24-10-14(19)12-3-5-16-17(9-12)23-7-6-22-16/h2-5,8-9H,6-7,10H2,1H3
InChIKeyKEFQJKPUKDLCRA-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-nitrophenoxy)ethanone
CID 9013412
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556653
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 8649040
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
2-(4-bromo-2-fluorophenoxy)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7500205
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone (CID 8560279) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone is Cc1ccc(OCC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is KEFQJKPUKDLCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-11-2-4-15(13(8-11)18(20)21)24-10-14(19)12-3-5-16-17(9-12)23-7-6-22-16/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 329.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 8560279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).