8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C19H15NO4 — CID 23310745

IUPAC8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(-c4ccc(O)cc4)ccc3c1=O)CCC2
InChIInChI=1S/C19H15NO4/c21-12-5-3-11(4-6-12)13-7-8-15-17-14(13)2-1-9-20(17)10-16(18(15)22)19(23)24/h3-8,10,21H,1-2,9H2,(H,23,24)
InChIKeyRSAIMBNONWSBKE-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.02
Rot. Bonds2

About 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 23310745) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID23310745
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(-c4ccc(O)cc4)ccc3c1=O)CCC2
InChIInChI=1S/C19H15NO4/c21-12-5-3-11(4-6-12)13-7-8-15-17-14(13)2-1-9-20(17)10-16(18(15)22)19(23)24/h3-8,10,21H,1-2,9H2,(H,23,24)
InChIKeyRSAIMBNONWSBKE-UHFFFAOYSA-N
XLogP3.02
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 23310745) is 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is O=C(O)c1cn2c3c(c(-c4ccc(O)cc4)ccc3c1=O)CCC2.
What is the InChIKey of 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is RSAIMBNONWSBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c21-12-5-3-11(4-6-12)13-7-8-15-17-14(13)2-1-9-20(17)10-16(18(15)22)19(23)24/h3-8,10,21H,1-2,9H2,(H,23,24).
What are the key properties of 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 23310745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).