4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol

C8H11NO6 — CID 90767962

IUPAC4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol
SMILESNC(O)(O)Cc1c(O)cc(O)c(O)c1O
InChIInChI=1S/C8H11NO6/c9-8(14,15)2-3-4(10)1-5(11)7(13)6(3)12/h1,10-15H,2,9H2
InChIKeyXAMZDXRTQZSVKT-UHFFFAOYSA-N
MW217.18 g/mol
LogP-1.35
Rot. Bonds2

About 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol

4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol (PubChem CID 90767962) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol
PubChem CID90767962
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol
SMILESNC(O)(O)Cc1c(O)cc(O)c(O)c1O
InChIInChI=1S/C8H11NO6/c9-8(14,15)2-3-4(10)1-5(11)7(13)6(3)12/h1,10-15H,2,9H2
InChIKeyXAMZDXRTQZSVKT-UHFFFAOYSA-N
XLogP-1.35
TPSA147.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500217.18
LogP ≤ 5-1.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol?
The IUPAC name of 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol (CID 90767962) is 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol.
What is the SMILES notation for 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol?
The canonical SMILES for 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol is NC(O)(O)Cc1c(O)cc(O)c(O)c1O.
What is the InChIKey of 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol?
The InChIKey is XAMZDXRTQZSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6/c9-8(14,15)2-3-4(10)1-5(11)7(13)6(3)12/h1,10-15H,2,9H2.
What are the key properties of 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol?
4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol has a molecular weight of 217.18 g/mol, XLogP of -1.35, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2,2-dihydroxyethyl)benzene-1,2,3,5-tetrol is sourced from PubChem (CID 90767962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).