2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone

C9H10ClNO3 — CID 117307262

IUPAC2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone
SMILESCc1cc(O)c(O)c(Cl)c1C(=O)CN
InChIInChI=1S/C9H10ClNO3/c1-4-2-5(12)9(14)8(10)7(4)6(13)3-11/h2,12,14H,3,11H2,1H3
InChIKeyPMEUIXDOBJKJQV-UHFFFAOYSA-N
MW215.64 g/mol
LogP1.20
Rot. Bonds2

About 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone

2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone (PubChem CID 117307262) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone
PubChem CID117307262
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone
SMILESCc1cc(O)c(O)c(Cl)c1C(=O)CN
InChIInChI=1S/C9H10ClNO3/c1-4-2-5(12)9(14)8(10)7(4)6(13)3-11/h2,12,14H,3,11H2,1H3
InChIKeyPMEUIXDOBJKJQV-UHFFFAOYSA-N
XLogP1.20
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.20
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'}

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Related Compounds

2-amino-1-(3-bromo-4-hydroxy-2,6-dimethylphenyl)ethanone
CID 84709311
2-amino-1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone
CID 84669092
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 10082173
2-amino-1-(2-bromo-4,6-dimethylphenyl)ethanone
CID 84801504
1-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)-2-(methylamino)ethanone
CID 117361222
3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one
CID 115113441
2-amino-1-(4-methoxy-2,6-dimethylphenyl)ethanone
CID 82048603
2-amino-1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)ethanone
CID 84706246
2-amino-1-(2-hydroxy-3-methoxy-5,6-dimethylphenyl)ethanone
CID 117298533
2-amino-1-(2,4,6-trichlorophenyl)ethanone
CID 70444583
2-amino-1-(2-bromo-4-chloro-6-hydroxyphenyl)ethanone
CID 84807436
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone (CID 117307262) is 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone is Cc1cc(O)c(O)c(Cl)c1C(=O)CN.
What is the InChIKey of 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone?
The InChIKey is PMEUIXDOBJKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-4-2-5(12)9(14)8(10)7(4)6(13)3-11/h2,12,14H,3,11H2,1H3.
What are the key properties of 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone?
2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone has a molecular weight of 215.64 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone is sourced from PubChem (CID 117307262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).