1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone

C10H12ClNO3 — CID 117331406

IUPAC1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1c(C)c(Cl)cc(O)c1O
InChIInChI=1S/C10H12ClNO3/c1-5-6(11)3-7(13)10(15)9(5)8(14)4-12-2/h3,12-13,15H,4H2,1-2H3
InChIKeyBCOFGTRKORNKLT-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.46
Rot. Bonds3

About 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone

1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone (PubChem CID 117331406) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone
PubChem CID117331406
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1c(C)c(Cl)cc(O)c1O
InChIInChI=1S/C10H12ClNO3/c1-5-6(11)3-7(13)10(15)9(5)8(14)4-12-2/h3,12-13,15H,4H2,1-2H3
InChIKeyBCOFGTRKORNKLT-UHFFFAOYSA-N
XLogP1.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 84695079
1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
CID 117298446
1-(6-chloro-2-hydroxynaphthalen-1-yl)-2-(methylamino)ethanone
CID 117377891
1-(3-fluoro-6-hydroxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84667468
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanone
CID 84784327
1-(2-hydroxy-4,5-dimethylphenyl)-2-(methylamino)ethanone
CID 82605179
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
1-(3-chloro-4-methoxy-2,6-dimethylphenyl)-2-(methylamino)ethanone
CID 84702868
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-(2-bromo-4-chloro-6-fluorophenyl)-2-(methylamino)ethanone
CID 84811946
1-(3-bromo-2-chloro-6-fluorophenyl)-2-(methylamino)ethanone
CID 117450497

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone (CID 117331406) is 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone is CNCC(=O)c1c(C)c(Cl)cc(O)c1O.
What is the InChIKey of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone?
The InChIKey is BCOFGTRKORNKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-5-6(11)3-7(13)10(15)9(5)8(14)4-12-2/h3,12-13,15H,4H2,1-2H3.
What are the key properties of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone?
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone has a molecular weight of 229.66 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117331406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).