5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol

C10H17NO3 — CID 146186969

IUPAC5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol
SMILESCNC[C@H](O)C1C=CC(O)=C(O)C1C
InChIInChI=1S/C10H17NO3/c1-6-7(9(13)5-11-2)3-4-8(12)10(6)14/h3-4,6-7,9,11-14H,5H2,1-2H3/t6?,7?,9-/m0/s1
InChIKeyNWBIXAIJRFVUKD-IEIXJENWSA-N
MW199.25 g/mol
LogP0.72
Rot. Bonds3

About 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol

5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol (PubChem CID 146186969) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol
PubChem CID146186969
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol
SMILESCNC[C@H](O)C1C=CC(O)=C(O)C1C
InChIInChI=1S/C10H17NO3/c1-6-7(9(13)5-11-2)3-4-8(12)10(6)14/h3-4,6-7,9,11-14H,5H2,1-2H3/t6?,7?,9-/m0/s1
InChIKeyNWBIXAIJRFVUKD-IEIXJENWSA-N
XLogP0.72
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol?
The IUPAC name of 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol (CID 146186969) is 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol is CNC[C@H](O)C1C=CC(O)=C(O)C1C.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol?
The InChIKey is NWBIXAIJRFVUKD-IEIXJENWSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-7(9(13)5-11-2)3-4-8(12)10(6)14/h3-4,6-7,9,11-14H,5H2,1-2H3/t6?,7?,9-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol?
5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol has a molecular weight of 199.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-methylcyclohexa-1,3-diene-1,2-diol is sourced from PubChem (CID 146186969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).