1-amino-9H-xanthene-3,9-diol

C13H11NO3 — CID 139916598

IUPAC1-amino-9H-xanthene-3,9-diol
SMILESNc1cc(O)cc2c1C(O)c1ccccc1O2
InChIInChI=1S/C13H11NO3/c14-9-5-7(15)6-11-12(9)13(16)8-3-1-2-4-10(8)17-11/h1-6,13,15-16H,14H2
InChIKeyAKLMLMLBGUIYGE-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.16
Rot. Bonds

About 1-amino-9H-xanthene-3,9-diol

1-amino-9H-xanthene-3,9-diol (PubChem CID 139916598) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-amino-9H-xanthene-3,9-diol.

Molecular Properties

Compound Name1-amino-9H-xanthene-3,9-diol
PubChem CID139916598
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name1-amino-9H-xanthene-3,9-diol
SMILESNc1cc(O)cc2c1C(O)c1ccccc1O2
InChIInChI=1S/C13H11NO3/c14-9-5-7(15)6-11-12(9)13(16)8-3-1-2-4-10(8)17-11/h1-6,13,15-16H,14H2
InChIKeyAKLMLMLBGUIYGE-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-9H-xanthene-3,9-diol?
The IUPAC name of 1-amino-9H-xanthene-3,9-diol (CID 139916598) is 1-amino-9H-xanthene-3,9-diol.
What is the SMILES notation for 1-amino-9H-xanthene-3,9-diol?
The canonical SMILES for 1-amino-9H-xanthene-3,9-diol is Nc1cc(O)cc2c1C(O)c1ccccc1O2.
What is the InChIKey of 1-amino-9H-xanthene-3,9-diol?
The InChIKey is AKLMLMLBGUIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c14-9-5-7(15)6-11-12(9)13(16)8-3-1-2-4-10(8)17-11/h1-6,13,15-16H,14H2.
What are the key properties of 1-amino-9H-xanthene-3,9-diol?
1-amino-9H-xanthene-3,9-diol has a molecular weight of 229.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9H-xanthene-3,9-diol is sourced from PubChem (CID 139916598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).