4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid

C15H15NO4 — CID 64835524

IUPAC4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid
SMILESCc1cc(N2C(=O)C3C(C2=O)C3(C)C)ccc1C(=O)O
InChIInChI=1S/C15H15NO4/c1-7-6-8(4-5-9(7)14(19)20)16-12(17)10-11(13(16)18)15(10,2)3/h4-6,10-11H,1-3H3,(H,19,20)
InChIKeyCOLGBZIUSPSTMF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.84
Rot. Bonds2

About 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid (PubChem CID 64835524) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid
PubChem CID64835524
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid
SMILESCc1cc(N2C(=O)C3C(C2=O)C3(C)C)ccc1C(=O)O
InChIInChI=1S/C15H15NO4/c1-7-6-8(4-5-9(7)14(19)20)16-12(17)10-11(13(16)18)15(10,2)3/h4-6,10-11H,1-3H3,(H,19,20)
InChIKeyCOLGBZIUSPSTMF-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid with MolForge

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Related Compounds

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
CID 63652638
(15R,19R)-17-(3,4-dimethylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336838
(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98112538
3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64853203
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 65298280
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 62134606
2-chloro-4-(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 2881097
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
6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylic acid
CID 64836665

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid (CID 64835524) is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid is Cc1cc(N2C(=O)C3C(C2=O)C3(C)C)ccc1C(=O)O.
What is the InChIKey of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid?
The InChIKey is COLGBZIUSPSTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-7-6-8(4-5-9(7)14(19)20)16-12(17)10-11(13(16)18)15(10,2)3/h4-6,10-11H,1-3H3,(H,19,20).
What are the key properties of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid?
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid is sourced from PubChem (CID 64835524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).