5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol

C8H13NO2 — CID 175699378

IUPAC5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol
SMILES[2H]C1(O)CC(CCN)=CC=C1O
InChIInChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,8,10-11H,3-5,9H2/i8D
InChIKeyUCTMLZBVNPSJHC-BNEYPBHNSA-N
MW156.20 g/mol
LogP0.47
Rot. Bonds2

About 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol

5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol (PubChem CID 175699378) has the molecular formula C8H13NO2 and a molecular weight of 156.20 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol
PubChem CID175699378
Molecular FormulaC8H13NO2
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol
SMILES[2H]C1(O)CC(CCN)=CC=C1O
InChIInChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,8,10-11H,3-5,9H2/i8D
InChIKeyUCTMLZBVNPSJHC-BNEYPBHNSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol?
The IUPAC name of 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol (CID 175699378) is 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol is [2H]C1(O)CC(CCN)=CC=C1O.
What is the InChIKey of 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol?
The InChIKey is UCTMLZBVNPSJHC-BNEYPBHNSA-N. The full InChI is InChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,8,10-11H,3-5,9H2/i8D.
What are the key properties of 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol?
5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol has a molecular weight of 156.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-deuteriocyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 175699378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).