11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid

C15H12N4O3 — CID 175463999

IUPAC11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid
SMILESO=C(O)N1Cc2[nH]c3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C15H12N4O3/c20-13-4-2-1-3-8(13)11-5-9-10-6-19(15(21)22)7-12(10)16-14(9)18-17-11/h1-5,20H,6-7H2,(H,16,18)(H,21,22)
InChIKeyPUXRPFBAIPQSSC-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.32
Rot. Bonds1

About 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid

11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid (PubChem CID 175463999) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid
PubChem CID175463999
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid
SMILESO=C(O)N1Cc2[nH]c3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C15H12N4O3/c20-13-4-2-1-3-8(13)11-5-9-10-6-19(15(21)22)7-12(10)16-14(9)18-17-11/h1-5,20H,6-7H2,(H,16,18)(H,21,22)
InChIKeyPUXRPFBAIPQSSC-UHFFFAOYSA-N
XLogP2.32
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid?
The IUPAC name of 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid (CID 175463999) is 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid.
What is the SMILES notation for 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid?
The canonical SMILES for 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid is O=C(O)N1Cc2[nH]c3nnc(-c4ccccc4O)cc3c2C1.
What is the InChIKey of 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid?
The InChIKey is PUXRPFBAIPQSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-13-4-2-1-3-8(13)11-5-9-10-6-19(15(21)22)7-12(10)16-14(9)18-17-11/h1-5,20H,6-7H2,(H,16,18)(H,21,22).
What are the key properties of 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid?
11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid is sourced from PubChem (CID 175463999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).