1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol

C8H11NO4 — CID 91092945

IUPAC1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol
SMILESNC(O)(O)C(O)c1ccc(O)cc1
InChIInChI=1S/C8H11NO4/c9-8(12,13)7(11)5-1-3-6(10)4-2-5/h1-4,7,10-13H,9H2
InChIKeyWSAFLYQLLWQKFK-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.98
Rot. Bonds2

About 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol

1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol (PubChem CID 91092945) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol.

Molecular Properties

Compound Name1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol
PubChem CID91092945
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol
SMILESNC(O)(O)C(O)c1ccc(O)cc1
InChIInChI=1S/C8H11NO4/c9-8(12,13)7(11)5-1-3-6(10)4-2-5/h1-4,7,10-13H,9H2
InChIKeyWSAFLYQLLWQKFK-UHFFFAOYSA-N
XLogP-0.98
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
The IUPAC name of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol (CID 91092945) is 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol.
What is the SMILES notation for 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
The canonical SMILES for 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol is NC(O)(O)C(O)c1ccc(O)cc1.
What is the InChIKey of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
The InChIKey is WSAFLYQLLWQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c9-8(12,13)7(11)5-1-3-6(10)4-2-5/h1-4,7,10-13H,9H2.
What are the key properties of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol has a molecular weight of 185.18 g/mol, XLogP of -0.98, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol is sourced from PubChem (CID 91092945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).