5-amino-4-phenylbenzene-1,2,3-triol

C12H11NO3 — CID 45093463

IUPAC5-amino-4-phenylbenzene-1,2,3-triol
SMILESNc1cc(O)c(O)c(O)c1-c1ccccc1
InChIInChI=1S/C12H11NO3/c13-8-6-9(14)11(15)12(16)10(8)7-4-2-1-3-5-7/h1-6,14-16H,13H2
InChIKeyGMEGEYDUWSJVFL-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.05
Rot. Bonds1

About 5-amino-4-phenylbenzene-1,2,3-triol

5-amino-4-phenylbenzene-1,2,3-triol (PubChem CID 45093463) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 5-amino-4-phenylbenzene-1,2,3-triol.

Molecular Properties

Compound Name5-amino-4-phenylbenzene-1,2,3-triol
PubChem CID45093463
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name5-amino-4-phenylbenzene-1,2,3-triol
SMILESNc1cc(O)c(O)c(O)c1-c1ccccc1
InChIInChI=1S/C12H11NO3/c13-8-6-9(14)11(15)12(16)10(8)7-4-2-1-3-5-7/h1-6,14-16H,13H2
InChIKeyGMEGEYDUWSJVFL-UHFFFAOYSA-N
XLogP2.05
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-phenylbenzene-1,2,3-triol?
The IUPAC name of 5-amino-4-phenylbenzene-1,2,3-triol (CID 45093463) is 5-amino-4-phenylbenzene-1,2,3-triol.
What is the SMILES notation for 5-amino-4-phenylbenzene-1,2,3-triol?
The canonical SMILES for 5-amino-4-phenylbenzene-1,2,3-triol is Nc1cc(O)c(O)c(O)c1-c1ccccc1.
What is the InChIKey of 5-amino-4-phenylbenzene-1,2,3-triol?
The InChIKey is GMEGEYDUWSJVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c13-8-6-9(14)11(15)12(16)10(8)7-4-2-1-3-5-7/h1-6,14-16H,13H2.
What are the key properties of 5-amino-4-phenylbenzene-1,2,3-triol?
5-amino-4-phenylbenzene-1,2,3-triol has a molecular weight of 217.22 g/mol, XLogP of 2.05, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-phenylbenzene-1,2,3-triol is sourced from PubChem (CID 45093463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).