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

C14H13NO4 — CID 64837233

IUPAC4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESCC1(C)C2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C21
InChIInChI=1S/C14H13NO4/c1-14(2)9-10(14)12(17)15(11(9)16)8-5-3-7(4-6-8)13(18)19/h3-6,9-10H,1-2H3,(H,18,19)
InChIKeyKRWNMSSUYLJMJW-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.53
Rot. Bonds2

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

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (PubChem CID 64837233) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
PubChem CID64837233
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESCC1(C)C2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C21
InChIInChI=1S/C14H13NO4/c1-14(2)9-10(14)12(17)15(11(9)16)8-5-3-7(4-6-8)13(18)19/h3-6,9-10H,1-2H3,(H,18,19)
InChIKeyKRWNMSSUYLJMJW-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.53
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)benzoic acid?
The IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (CID 64837233) is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.
What is the SMILES notation for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The canonical SMILES for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid is CC1(C)C2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C21.
What is the InChIKey of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The InChIKey is KRWNMSSUYLJMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-14(2)9-10(14)12(17)15(11(9)16)8-5-3-7(4-6-8)13(18)19/h3-6,9-10H,1-2H3,(H,18,19).
What are the key properties of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.53, 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)benzoic acid is sourced from PubChem (CID 64837233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).