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

C23H14N4O4 — CID 1045968

IUPAC3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H14N4O4/c28-21-15-8-1-2-9-16(15)22(29)20(27-18-11-4-3-10-17(18)25-26-27)19(21)24-14-7-5-6-13(12-14)23(30)31/h1-12,24H,(H,30,31)
InChIKeySEXWJBVPCJURDW-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.49
Rot. Bonds4

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

3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 1045968) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
PubChem CID1045968
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H14N4O4/c28-21-15-8-1-2-9-16(15)22(29)20(27-18-11-4-3-10-17(18)25-26-27)19(21)24-14-7-5-6-13(12-14)23(30)31/h1-12,24H,(H,30,31)
InChIKeySEXWJBVPCJURDW-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 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid (CID 1045968) is 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid is O=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is SEXWJBVPCJURDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-21-15-8-1-2-9-16(15)22(29)20(27-18-11-4-3-10-17(18)25-26-27)19(21)24-14-7-5-6-13(12-14)23(30)31/h1-12,24H,(H,30,31).
What are the key properties of 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid?
3-[[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 3-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 1045968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).