14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid

C12H15N3O3 — CID 155343371

IUPAC14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
SMILESO=C(O)N1CCc2nn3c(c2C1)C(O)CC=CC3
InChIInChI=1S/C12H15N3O3/c16-10-3-1-2-5-15-11(10)8-7-14(12(17)18)6-4-9(8)13-15/h1-2,10,16H,3-7H2,(H,17,18)
InChIKeyMRNBBBAXAGBKHN-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.91
Rot. Bonds

About 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid

14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid (PubChem CID 155343371) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
PubChem CID155343371
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
SMILESO=C(O)N1CCc2nn3c(c2C1)C(O)CC=CC3
InChIInChI=1S/C12H15N3O3/c16-10-3-1-2-5-15-11(10)8-7-14(12(17)18)6-4-9(8)13-15/h1-2,10,16H,3-7H2,(H,17,18)
InChIKeyMRNBBBAXAGBKHN-UHFFFAOYSA-N
XLogP0.91
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
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 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The IUPAC name of 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid (CID 155343371) is 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid.
What is the SMILES notation for 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The canonical SMILES for 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid is O=C(O)N1CCc2nn3c(c2C1)C(O)CC=CC3.
What is the InChIKey of 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The InChIKey is MRNBBBAXAGBKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-10-3-1-2-5-15-11(10)8-7-14(12(17)18)6-4-9(8)13-15/h1-2,10,16H,3-7H2,(H,17,18).
What are the key properties of 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid is sourced from PubChem (CID 155343371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).