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

C23H14N4O4 — CID 1397082

IUPAC4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H14N4O4/c28-21-15-5-1-2-6-16(15)22(29)20(27-18-8-4-3-7-17(18)25-26-27)19(21)24-14-11-9-13(10-12-14)23(30)31/h1-12,24H,(H,30,31)
InChIKeyMXEWFUONLMVUJE-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.49
Rot. Bonds4

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

4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 1397082) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
PubChem CID1397082
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H14N4O4/c28-21-15-5-1-2-6-16(15)22(29)20(27-18-8-4-3-7-17(18)25-26-27)19(21)24-14-11-9-13(10-12-14)23(30)31/h1-12,24H,(H,30,31)
InChIKeyMXEWFUONLMVUJE-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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid (CID 1397082) is 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid is O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is MXEWFUONLMVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-21-15-5-1-2-6-16(15)22(29)20(27-18-8-4-3-7-17(18)25-26-27)19(21)24-14-11-9-13(10-12-14)23(30)31/h1-12,24H,(H,30,31).
What are the key properties of 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
4-[[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 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 1397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).