[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate

C21H20N2O6 — CID 7843447

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H20N2O6/c24-19(16-9-8-14-4-1-2-5-15(14)10-16)13-29-20(25)12-22-21(26)17-6-3-7-18(11-17)23(27)28/h3,6-11H,1-2,4-5,12-13H2,(H,22,26)
InChIKeyXZBWAWAJZFQABM-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.63
Rot. Bonds7

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7843447) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7843447
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H20N2O6/c24-19(16-9-8-14-4-1-2-5-15(14)10-16)13-29-20(25)12-22-21(26)17-6-3-7-18(11-17)23(27)28/h3,6-11H,1-2,4-5,12-13H2,(H,22,26)
InChIKeyXZBWAWAJZFQABM-UHFFFAOYSA-N
XLogP2.63
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662535
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843493
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270035
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843734
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269520
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066291
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269573
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7843447) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is XZBWAWAJZFQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-19(16-9-8-14-4-1-2-5-15(14)10-16)13-29-20(25)12-22-21(26)17-6-3-7-18(11-17)23(27)28/h3,6-11H,1-2,4-5,12-13H2,(H,22,26).
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 396.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7843447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).