5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C20H9Cl2N3O5 — CID 102287996

IUPAC5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES[N-]=[N+]=Nc1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C20H9Cl2N3O5/c21-13-4-11-17(6-15(13)26)30-18-7-16(27)14(22)5-12(18)19(11)9-2-1-8(24-25-23)3-10(9)20(28)29/h1-7,26H,(H,28,29)
InChIKeyIFYPCRFGEDWPLM-UHFFFAOYSA-N
MW442.21 g/mol
LogP6.22
Rot. Bonds3

About 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 102287996) has the molecular formula C20H9Cl2N3O5 and a molecular weight of 442.21 g/mol. Its IUPAC name is 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID102287996
Molecular FormulaC20H9Cl2N3O5
Molecular Weight442.21 g/mol
Exact Mass440.99
IUPAC Name5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES[N-]=[N+]=Nc1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C20H9Cl2N3O5/c21-13-4-11-17(6-15(13)26)30-18-7-16(27)14(22)5-12(18)19(11)9-2-1-8(24-25-23)3-10(9)20(28)29/h1-7,26H,(H,28,29)
InChIKeyIFYPCRFGEDWPLM-UHFFFAOYSA-N
XLogP6.22
TPSA136.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.21
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 102287996) is 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is [N-]=[N+]=Nc1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1.
What is the InChIKey of 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is IFYPCRFGEDWPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl2N3O5/c21-13-4-11-17(6-15(13)26)30-18-7-16(27)14(22)5-12(18)19(11)9-2-1-8(24-25-23)3-10(9)20(28)29/h1-7,26H,(H,28,29).
What are the key properties of 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 442.21 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 102287996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).