[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C19H17NO9 — CID 2531683

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17NO9/c1-25-16-8-12(13(20(23)24)9-17(16)26-2)19(22)29-10-14(21)11-3-4-15-18(7-11)28-6-5-27-15/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyVSILTISWUGPMLK-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.42
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2531683) has the molecular formula C19H17NO9 and a molecular weight of 403.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2531683
Molecular FormulaC19H17NO9
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17NO9/c1-25-16-8-12(13(20(23)24)9-17(16)26-2)19(22)29-10-14(21)11-3-4-15-18(7-11)28-6-5-27-15/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyVSILTISWUGPMLK-UHFFFAOYSA-N
XLogP2.42
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 5129614
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666742
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2531683) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is VSILTISWUGPMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO9/c1-25-16-8-12(13(20(23)24)9-17(16)26-2)19(22)29-10-14(21)11-3-4-15-18(7-11)28-6-5-27-15/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 403.34 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2531683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).