5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol

C8H13NO3 — CID 167292720

IUPAC5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol
SMILESNCCC1=CC(O)=C(O)C(O)C1
InChIInChI=1S/C8H13NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3,7,10-12H,1-2,4,9H2
InChIKeyOJNBRSLXDQSFJB-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.35
Rot. Bonds2

About 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol

5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol (PubChem CID 167292720) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol.

Molecular Properties

Compound Name5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol
PubChem CID167292720
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol
SMILESNCCC1=CC(O)=C(O)C(O)C1
InChIInChI=1S/C8H13NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3,7,10-12H,1-2,4,9H2
InChIKeyOJNBRSLXDQSFJB-UHFFFAOYSA-N
XLogP0.35
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol?
The IUPAC name of 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol (CID 167292720) is 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol.
What is the SMILES notation for 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol?
The canonical SMILES for 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol is NCCC1=CC(O)=C(O)C(O)C1.
What is the InChIKey of 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol?
The InChIKey is OJNBRSLXDQSFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3,7,10-12H,1-2,4,9H2.
What are the key properties of 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol?
5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol has a molecular weight of 171.20 g/mol, XLogP of 0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)cyclohexa-1,5-diene-1,2,3-triol is sourced from PubChem (CID 167292720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).