2-amino-1-(2,3-dihydroxyphenyl)ethanone

C8H9NO3 — CID 89392484

IUPAC2-amino-1-(2,3-dihydroxyphenyl)ethanone
SMILESNCC(=O)c1cccc(O)c1O
InChIInChI=1S/C8H9NO3/c9-4-7(11)5-2-1-3-6(10)8(5)12/h1-3,10,12H,4,9H2
InChIKeyZNDKVRMHECOXLA-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.24
Rot. Bonds2

About 2-amino-1-(2,3-dihydroxyphenyl)ethanone

2-amino-1-(2,3-dihydroxyphenyl)ethanone (PubChem CID 89392484) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-amino-1-(2,3-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(2,3-dihydroxyphenyl)ethanone
PubChem CID89392484
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-amino-1-(2,3-dihydroxyphenyl)ethanone
SMILESNCC(=O)c1cccc(O)c1O
InChIInChI=1S/C8H9NO3/c9-4-7(11)5-2-1-3-6(10)8(5)12/h1-3,10,12H,4,9H2
InChIKeyZNDKVRMHECOXLA-UHFFFAOYSA-N
XLogP0.24
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.24
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

1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
2-amino-1-[5-(2-aminoacetyl)-2,4-dihydroxyphenyl]ethanone
CID 170860296
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947
2,3-dihydroxybenzoyl bromide
CID 141115203
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
3-amino-1-(3-fluoro-2-hydroxyphenyl)propan-1-one
CID 82601573
N-[4-(aminomethyl)phenyl]-2,3-dihydroxybenzamide
CID 114343071
(2,3-dihydroxybenzoyl) 2,3-dihydroxybenzenecarboperoxoate
CID 151078353
2-amino-1-(3-chloro-2-fluorophenyl)ethanone
CID 81263230
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
2-amino-1-(2-bromo-3-hydroxy-4-methylphenyl)ethanone
CID 83843485
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-dihydroxyphenyl)ethanone?
The IUPAC name of 2-amino-1-(2,3-dihydroxyphenyl)ethanone (CID 89392484) is 2-amino-1-(2,3-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(2,3-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-amino-1-(2,3-dihydroxyphenyl)ethanone is NCC(=O)c1cccc(O)c1O.
What is the InChIKey of 2-amino-1-(2,3-dihydroxyphenyl)ethanone?
The InChIKey is ZNDKVRMHECOXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-4-7(11)5-2-1-3-6(10)8(5)12/h1-3,10,12H,4,9H2.
What are the key properties of 2-amino-1-(2,3-dihydroxyphenyl)ethanone?
2-amino-1-(2,3-dihydroxyphenyl)ethanone has a molecular weight of 167.16 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3-dihydroxyphenyl)ethanone is sourced from PubChem (CID 89392484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).