2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

C20H19NO4 — CID 928333

IUPAC2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C20H19NO4/c22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23/h1-2,6-7,11,23H,3-5,8-10H2,(H,24,25)
InChIKeyNFHNAALGBZFXIK-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.02
Rot. Bonds3

About 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (PubChem CID 928333) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
PubChem CID928333
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C20H19NO4/c22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23/h1-2,6-7,11,23H,3-5,8-10H2,(H,24,25)
InChIKeyNFHNAALGBZFXIK-UHFFFAOYSA-N
XLogP3.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid with MolForge

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Related Compounds

Hexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate
CID 10111431
2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
CID 79878
2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid
CID 1910825
2-(4-Dimethylamino-2-hydroxy-benzoyl)-benzoic acid
CID 655619
9-Formyl-8-julolidinol
CID 113099
Benzoic acid, 2-[4-(dipentylamino)-2-hydroxybenzoyl]-
CID 1910889
Benzoic acid, 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]-
CID 3086329
Benzoic acid, 2-[4-[ethyl(4-methylphenyl)amino]-2-hydroxybenzoyl]-
CID 20221289
8-Hydroxy-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde
CID 737089
2,2,2-Trifluoro-1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethanone
CID 4713986
4-(7-Methoxy-1,4,4,8-tetramethyl-2,3-dihydroquinoline-6-carbonyl)benzoic acid
CID 127024810
2-(2-Hydroxy-4-pyrrolidinylbenzoyl)benzoic acid
CID 6452165

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (CID 928333) is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.
What is the SMILES notation for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The canonical SMILES for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The InChIKey is NFHNAALGBZFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23/h1-2,6-7,11,23H,3-5,8-10H2,(H,24,25).
What are the key properties of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is sourced from PubChem (CID 928333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).