[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C21H19NO7 — CID 7523548

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H19NO7/c23-18(15-6-5-13-3-1-2-4-14(13)9-15)12-29-21(24)16-10-19-20(28-8-7-27-19)11-17(16)22(25)26/h5-6,9-11H,1-4,7-8,12H2
InChIKeyQDMRZSJZCJAVKG-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.28
Rot. Bonds5

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7523548) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7523548
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H19NO7/c23-18(15-6-5-13-3-1-2-4-14(13)9-15)12-29-21(24)16-10-19-20(28-8-7-27-19)11-17(16)22(25)26/h5-6,9-11H,1-4,7-8,12H2
InChIKeyQDMRZSJZCJAVKG-UHFFFAOYSA-N
XLogP3.28
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.28
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

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7506640
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666742
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716648
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725896
[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] 3-nitrobenzoate
CID 7768657
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990173
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605089
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7523548) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is QDMRZSJZCJAVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c23-18(15-6-5-13-3-1-2-4-14(13)9-15)12-29-21(24)16-10-19-20(28-8-7-27-19)11-17(16)22(25)26/h5-6,9-11H,1-4,7-8,12H2.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7523548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).