4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione

C9H11NO3 — CID 101112330

IUPAC4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
SMILESCNC[C@@H](O)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-10,13H,5H2,1H3/t9-/m1/s1
InChIKeyALSAJHUYRNBHHN-SECBINFHSA-N
MW181.19 g/mol
LogP-0.80
Rot. Bonds3

About 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione

4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 101112330) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID101112330
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
SMILESCNC[C@@H](O)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-10,13H,5H2,1H3/t9-/m1/s1
InChIKeyALSAJHUYRNBHHN-SECBINFHSA-N
XLogP-0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
CID 14717955
N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide
CID 45093141
4-[1-hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol
CID 142123453
1-(4-bromo-2,3-dimethylphenyl)-2-(methylamino)ethanol
CID 84805808
4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione
CID 91664831
1-(5-chlorothiophen-2-yl)-2-(methylamino)ethanol
CID 79002149
1-[2-(dimethylamino)-4-methylphenyl]-2-(methylamino)ethanol
CID 117108211
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-3-methylbenzene-1,2-diol
CID 67042709
1-(4-chlorothiophen-2-yl)-2-(methylamino)ethanol
CID 82403069
5-[1-hydroxy-2-(methylamino)ethyl]-3,4-dimethylbenzene-1,2-diol
CID 117301904

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione (CID 101112330) is 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione is CNC[C@@H](O)C1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is ALSAJHUYRNBHHN-SECBINFHSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-10,13H,5H2,1H3/t9-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 181.19 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 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-3,5-diene-1,2-dione is sourced from PubChem (CID 101112330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).