4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol

C9H15NO3 — CID 89194769

IUPAC4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
SMILESCNC[C@@H](O)C1=CC(O)=C(O)CC1
InChIInChI=1S/C9H15NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h4,9-13H,2-3,5H2,1H3/t9-/m1/s1
InChIKeyASPPGZYKARRNNW-SECBINFHSA-N
MW185.22 g/mol
LogP0.61
Rot. Bonds3

About 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol

4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol (PubChem CID 89194769) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
PubChem CID89194769
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
SMILESCNC[C@@H](O)C1=CC(O)=C(O)CC1
InChIInChI=1S/C9H15NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h4,9-13H,2-3,5H2,1H3/t9-/m1/s1
InChIKeyASPPGZYKARRNNW-SECBINFHSA-N
XLogP0.61
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
The IUPAC name of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol (CID 89194769) is 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol is CNC[C@@H](O)C1=CC(O)=C(O)CC1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
The InChIKey is ASPPGZYKARRNNW-SECBINFHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h4,9-13H,2-3,5H2,1H3/t9-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol has a molecular weight of 185.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol is sourced from PubChem (CID 89194769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).