4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid

C17H15NO4 — CID 54001004

IUPAC4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3CC2)cc1
InChIInChI=1S/C17H15NO4/c19-15-13-9-1-2-10(4-3-9)14(13)16(20)18(15)12-7-5-11(6-8-12)17(21)22/h1-2,5-10,19-20H,3-4H2,(H,21,22)
InChIKeyKLPKJUFUOPFENG-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.12
Rot. Bonds2

About 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid

4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid (PubChem CID 54001004) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid
PubChem CID54001004
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3CC2)cc1
InChIInChI=1S/C17H15NO4/c19-15-13-9-1-2-10(4-3-9)14(13)16(20)18(15)12-7-5-11(6-8-12)17(21)22/h1-2,5-10,19-20H,3-4H2,(H,21,22)
InChIKeyKLPKJUFUOPFENG-UHFFFAOYSA-N
XLogP3.12
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid (CID 54001004) is 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid is O=C(O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3CC2)cc1.
What is the InChIKey of 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid?
The InChIKey is KLPKJUFUOPFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-15-13-9-1-2-10(4-3-9)14(13)16(20)18(15)12-7-5-11(6-8-12)17(21)22/h1-2,5-10,19-20H,3-4H2,(H,21,22).
What are the key properties of 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid?
4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid is sourced from PubChem (CID 54001004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).