3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid

C13H14N2O4 — CID 113332071

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N2CC3CCC2C3)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c16-13(17)10-2-1-3-11(12(10)15(18)19)14-7-8-4-5-9(14)6-8/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyFQWLCOCLEDKUIM-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.28
Rot. Bonds3

About 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid

3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid (PubChem CID 113332071) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
PubChem CID113332071
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N2CC3CCC2C3)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c16-13(17)10-2-1-3-11(12(10)15(18)19)14-7-8-4-5-9(14)6-8/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyFQWLCOCLEDKUIM-UHFFFAOYSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 104838905
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]hydrazine
CID 80904465
2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593618
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
CID 82752623
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
CID 114017923
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
CID 115542114
2-(2-azabicyclo[2.2.1]heptan-2-yl)phenol
CID 84771208
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
2-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-4-fluorobenzoic acid
CID 54594790

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid (CID 113332071) is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid is O=C(O)c1cccc(N2CC3CCC2C3)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid?
The InChIKey is FQWLCOCLEDKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(17)10-2-1-3-11(12(10)15(18)19)14-7-8-4-5-9(14)6-8/h1-3,8-9H,4-7H2,(H,16,17).
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid?
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 113332071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).