2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid

C23H14Cl2N4O5 — CID 137191407

IUPAC2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
SMILESNc1c(-c2nnnc(Cl)c2Cl)c(O)cc2c1C(c1ccccc1C(=O)O)c1ccc(O)cc1O2
InChIInChI=1S/C23H14Cl2N4O5/c24-19-21(27-29-28-22(19)25)17-13(31)8-15-18(20(17)26)16(10-3-1-2-4-11(10)23(32)33)12-6-5-9(30)7-14(12)34-15/h1-8,16,30-31H,26H2,(H,32,33)
InChIKeyVASYSBCFOWBNEE-UHFFFAOYSA-N
MW497.29 g/mol
LogP4.82
Rot. Bonds3

About 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid

2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid (PubChem CID 137191407) has the molecular formula C23H14Cl2N4O5 and a molecular weight of 497.29 g/mol. Its IUPAC name is 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
PubChem CID137191407
Molecular FormulaC23H14Cl2N4O5
Molecular Weight497.29 g/mol
Exact Mass496.03
IUPAC Name2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
SMILESNc1c(-c2nnnc(Cl)c2Cl)c(O)cc2c1C(c1ccccc1C(=O)O)c1ccc(O)cc1O2
InChIInChI=1S/C23H14Cl2N4O5/c24-19-21(27-29-28-22(19)25)17-13(31)8-15-18(20(17)26)16(10-3-1-2-4-11(10)23(32)33)12-6-5-9(30)7-14(12)34-15/h1-8,16,30-31H,26H2,(H,32,33)
InChIKeyVASYSBCFOWBNEE-UHFFFAOYSA-N
XLogP4.82
TPSA151.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid (CID 137191407) is 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid is Nc1c(-c2nnnc(Cl)c2Cl)c(O)cc2c1C(c1ccccc1C(=O)O)c1ccc(O)cc1O2.
What is the InChIKey of 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?
The InChIKey is VASYSBCFOWBNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O5/c24-19-21(27-29-28-22(19)25)17-13(31)8-15-18(20(17)26)16(10-3-1-2-4-11(10)23(32)33)12-6-5-9(30)7-14(12)34-15/h1-8,16,30-31H,26H2,(H,32,33).
What are the key properties of 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?
2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid has a molecular weight of 497.29 g/mol, XLogP of 4.82, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 137191407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).