3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid

C16H13NO4 — CID 90855477

IUPAC3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2c(O)c3c(c2O)C2C=CC3C2)c1
InChIInChI=1S/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,18-19H,6H2,(H,20,21)
InChIKeyFHFSDFVYKMJIAG-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.73
Rot. Bonds2

About 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid

3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid (PubChem CID 90855477) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
PubChem CID90855477
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2c(O)c3c(c2O)C2C=CC3C2)c1
InChIInChI=1S/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,18-19H,6H2,(H,20,21)
InChIKeyFHFSDFVYKMJIAG-UHFFFAOYSA-N
XLogP2.73
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.73
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 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid?
The IUPAC name of 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid (CID 90855477) is 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid.
What is the SMILES notation for 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid?
The canonical SMILES for 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid is O=C(O)c1cccc(-n2c(O)c3c(c2O)C2C=CC3C2)c1.
What is the InChIKey of 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid?
The InChIKey is FHFSDFVYKMJIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,18-19H,6H2,(H,20,21).
What are the key properties of 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid?
3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid is sourced from PubChem (CID 90855477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).