3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid

C12H9NO4 — CID 54918750

IUPAC3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C12H9NO4/c14-10-8-5-9(8)11(15)13(10)7-3-1-2-6(4-7)12(16)17/h1-4,8-9H,5H2,(H,16,17)
InChIKeyYTZPAPVPGPWSLM-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.89
Rot. Bonds2

About 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (PubChem CID 54918750) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
PubChem CID54918750
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C12H9NO4/c14-10-8-5-9(8)11(15)13(10)7-3-1-2-6(4-7)12(16)17/h1-4,8-9H,5H2,(H,16,17)
InChIKeyYTZPAPVPGPWSLM-UHFFFAOYSA-N
XLogP0.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
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-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98692643
3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 6542854
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 98070646
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
3-[(15S,19S)-1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1275043
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-2-carboxylic acid
CID 63650201
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (CID 54918750) is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)C3CC3C2=O)c1.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The InChIKey is YTZPAPVPGPWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10-8-5-9(8)11(15)13(10)7-3-1-2-6(4-7)12(16)17/h1-4,8-9H,5H2,(H,16,17).
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid has a molecular weight of 231.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid is sourced from PubChem (CID 54918750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).