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'}

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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).