2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid

C23H14N4O4 — CID 7125124

IUPAC2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H14N4O4/c28-21-13-7-1-2-8-14(13)22(29)20(27-18-12-6-5-11-17(18)25-26-27)19(21)24-16-10-4-3-9-15(16)23(30)31/h1-12,24H,(H,30,31)
InChIKeyJRIKZKUKMTWSSJ-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.49
Rot. Bonds4

About 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid

2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 7125124) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
PubChem CID7125124
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H14N4O4/c28-21-13-7-1-2-8-14(13)22(29)20(27-18-12-6-5-11-17(18)25-26-27)19(21)24-16-10-4-3-9-15(16)23(30)31/h1-12,24H,(H,30,31)
InChIKeyJRIKZKUKMTWSSJ-UHFFFAOYSA-N
XLogP3.49
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
CID 1045968
4-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
CID 1397082
2-(1H-benzotriazol-1-yl)-3-(phenylamino)naphthalene-1,4-dione
CID 1045967
3-(4,9-Dioxobenzo[f]benzotriazol-3-yl)benzoic acid
CID 156021193
ethyl 4-((3-(1H-benzo[d][1,2,3]triazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)benzoate
CID 18558916
2-(1H-1,2,3-benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthoquinone
CID 1046213
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-((3-hydroxyphenyl)amino)naphthalene-1,4-dione
CID 1932302
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-(p-tolylamino)naphthalene-1,4-dione
CID 1935623
6-((3-(1H-benzo[d][1,2,3]triazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)hexanoic acid
CID 1591706
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-(m-tolylamino)naphthalene-1,4-dione
CID 1932383
2-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate
CID 2142366
2-(1H-benzotriazol-1-yl)-3-hydroxynaphthalene-1,4-dione
CID 3505824

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid (CID 7125124) is 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid is O=C(O)c1ccccc1NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is JRIKZKUKMTWSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-21-13-7-1-2-8-14(13)22(29)20(27-18-12-6-5-11-17(18)25-26-27)19(21)24-16-10-4-3-9-15(16)23(30)31/h1-12,24H,(H,30,31).
What are the key properties of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 410.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 7125124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).