4-[(3-azidoacridin-9-yl)amino]benzoic acid

C20H13N5O2 — CID 3036536

IUPAC4-[(3-azidoacridin-9-yl)amino]benzoic acid
SMILES[N-]=[N+]=Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1
InChIInChI=1S/C20H13N5O2/c21-25-24-14-9-10-16-18(11-14)23-17-4-2-1-3-15(17)19(16)22-13-7-5-12(6-8-13)20(26)27/h1-11H,(H,22,23)(H,26,27)
InChIKeyGULYLTIQNWOTCD-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.77
Rot. Bonds4

About 4-[(3-azidoacridin-9-yl)amino]benzoic acid

4-[(3-azidoacridin-9-yl)amino]benzoic acid (PubChem CID 3036536) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-[(3-azidoacridin-9-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-azidoacridin-9-yl)amino]benzoic acid
PubChem CID3036536
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name4-[(3-azidoacridin-9-yl)amino]benzoic acid
SMILES[N-]=[N+]=Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1
InChIInChI=1S/C20H13N5O2/c21-25-24-14-9-10-16-18(11-14)23-17-4-2-1-3-15(17)19(16)22-13-7-5-12(6-8-13)20(26)27/h1-11H,(H,22,23)(H,26,27)
InChIKeyGULYLTIQNWOTCD-UHFFFAOYSA-N
XLogP5.77
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-azidoacridin-9-yl)amino]benzoic acid?
The IUPAC name of 4-[(3-azidoacridin-9-yl)amino]benzoic acid (CID 3036536) is 4-[(3-azidoacridin-9-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-azidoacridin-9-yl)amino]benzoic acid?
The canonical SMILES for 4-[(3-azidoacridin-9-yl)amino]benzoic acid is [N-]=[N+]=Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1.
What is the InChIKey of 4-[(3-azidoacridin-9-yl)amino]benzoic acid?
The InChIKey is GULYLTIQNWOTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c21-25-24-14-9-10-16-18(11-14)23-17-4-2-1-3-15(17)19(16)22-13-7-5-12(6-8-13)20(26)27/h1-11H,(H,22,23)(H,26,27).
What are the key properties of 4-[(3-azidoacridin-9-yl)amino]benzoic acid?
4-[(3-azidoacridin-9-yl)amino]benzoic acid has a molecular weight of 355.36 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-azidoacridin-9-yl)amino]benzoic acid is sourced from PubChem (CID 3036536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).