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

C20H11Cl2NO5 — CID 102287994

IUPAC5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C20H11Cl2NO5/c21-13-4-11-17(6-15(13)24)28-18-7-16(25)14(22)5-12(18)19(11)9-2-1-8(23)3-10(9)20(26)27/h1-7,24H,23H2,(H,26,27)
InChIKeySPUQPVWBTZRUMM-UHFFFAOYSA-N
MW416.22 g/mol
LogP4.86
Rot. Bonds2

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

5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 102287994) has the molecular formula C20H11Cl2NO5 and a molecular weight of 416.22 g/mol. Its IUPAC name is 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID102287994
Molecular FormulaC20H11Cl2NO5
Molecular Weight416.22 g/mol
Exact Mass415.00
IUPAC Name5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C20H11Cl2NO5/c21-13-4-11-17(6-15(13)24)28-18-7-16(25)14(22)5-12(18)19(11)9-2-1-8(23)3-10(9)20(26)27/h1-7,24H,23H2,(H,26,27)
InChIKeySPUQPVWBTZRUMM-UHFFFAOYSA-N
XLogP4.86
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 102287994) is 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is SPUQPVWBTZRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO5/c21-13-4-11-17(6-15(13)24)28-18-7-16(25)14(22)5-12(18)19(11)9-2-1-8(23)3-10(9)20(26)27/h1-7,24H,23H2,(H,26,27).
What are the key properties of 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 416.22 g/mol, XLogP of 4.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 102287994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).