4-[2-(tritioamino)ethyl]benzene-1,2-diol

C8H11NO2 — CID 54417146

IUPAC4-[2-(tritioamino)ethyl]benzene-1,2-diol
SMILES[3H]NCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i/hT
InChIKeyVYFYYTLLBUKUHU-MNYXATJNSA-N
MW155.19 g/mol
LogP0.60
Rot. Bonds3

About 4-[2-(tritioamino)ethyl]benzene-1,2-diol

4-[2-(tritioamino)ethyl]benzene-1,2-diol (PubChem CID 54417146) has the molecular formula C8H11NO2 and a molecular weight of 155.19 g/mol. Its IUPAC name is 4-[2-(tritioamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(tritioamino)ethyl]benzene-1,2-diol
PubChem CID54417146
Molecular FormulaC8H11NO2
Molecular Weight155.19 g/mol
Exact Mass155.09
IUPAC Name4-[2-(tritioamino)ethyl]benzene-1,2-diol
SMILES[3H]NCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i/hT
InChIKeyVYFYYTLLBUKUHU-MNYXATJNSA-N
XLogP0.60
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.19
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-(2-aminoethyl)benzene-1,2-diol;piperazine
CID 174812852
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
CID 90477542
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium
CID 174847471
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
CID 174886468

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tritioamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(tritioamino)ethyl]benzene-1,2-diol (CID 54417146) is 4-[2-(tritioamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(tritioamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(tritioamino)ethyl]benzene-1,2-diol is [3H]NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(tritioamino)ethyl]benzene-1,2-diol?
The InChIKey is VYFYYTLLBUKUHU-MNYXATJNSA-N. The full InChI is InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i/hT.
What are the key properties of 4-[2-(tritioamino)ethyl]benzene-1,2-diol?
4-[2-(tritioamino)ethyl]benzene-1,2-diol has a molecular weight of 155.19 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tritioamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 54417146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).