3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid

C12H12N2O3 — CID 84795288

IUPAC3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C3CC2CN3)c1
InChIInChI=1S/C12H12N2O3/c15-11-10-5-9(6-13-10)14(11)8-3-1-2-7(4-8)12(16)17/h1-4,9-10,13H,5-6H2,(H,16,17)
InChIKeyRVVNABLTLLFIIP-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.46
Rot. Bonds2

About 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid

3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid (PubChem CID 84795288) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
PubChem CID84795288
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C3CC2CN3)c1
InChIInChI=1S/C12H12N2O3/c15-11-10-5-9(6-13-10)14(11)8-3-1-2-7(4-8)12(16)17/h1-4,9-10,13H,5-6H2,(H,16,17)
InChIKeyRVVNABLTLLFIIP-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 10726273
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795285
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415
3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795873
3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795415
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
CID 105494170
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid?
The IUPAC name of 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid (CID 84795288) is 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid.
What is the SMILES notation for 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid?
The canonical SMILES for 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)C3CC2CN3)c1.
What is the InChIKey of 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid?
The InChIKey is RVVNABLTLLFIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-10-5-9(6-13-10)14(11)8-3-1-2-7(4-8)12(16)17/h1-4,9-10,13H,5-6H2,(H,16,17).
What are the key properties of 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid?
3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid is sourced from PubChem (CID 84795288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).