2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid

C16H14N2O6 — CID 2925044

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H14N2O6/c19-14-12-7-1-2-8(5-7)13(12)15(20)17(14)11-6-9(18(23)24)3-4-10(11)16(21)22/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)
InChIKeyFOILVJIBZXSNNX-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.83
Rot. Bonds3

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid (PubChem CID 2925044) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
PubChem CID2925044
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H14N2O6/c19-14-12-7-1-2-8(5-7)13(12)15(20)17(14)11-6-9(18(23)24)3-4-10(11)16(21)22/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)
InChIKeyFOILVJIBZXSNNX-UHFFFAOYSA-N
XLogP1.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 28958327
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746
4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718684
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 2950913

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid (CID 2925044) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid?
The InChIKey is FOILVJIBZXSNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-14-12-7-1-2-8(5-7)13(12)15(20)17(14)11-6-9(18(23)24)3-4-10(11)16(21)22/h3-4,6-8,12-13H,1-2,5H2,(H,21,22).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid has a molecular weight of 330.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 2925044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).