2-amino-1-(3,4-dihydroxyphenyl)ethanone

C8H9NO3 — CID 10359

IUPAC2-amino-1-(3,4-dihydroxyphenyl)ethanone
SMILESNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2
InChIKeyCNFQARFTXUBHJY-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.24
Rot. Bonds2

About 2-amino-1-(3,4-dihydroxyphenyl)ethanone

2-amino-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 10359) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-amino-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID10359
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-amino-1-(3,4-dihydroxyphenyl)ethanone
SMILESNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2
InChIKeyCNFQARFTXUBHJY-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-amino-1-(3,4-dihydroxyphenyl)ethanone (CID 10359) is 2-amino-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-amino-1-(3,4-dihydroxyphenyl)ethanone is NCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-amino-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is CNFQARFTXUBHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2.
What are the key properties of 2-amino-1-(3,4-dihydroxyphenyl)ethanone?
2-amino-1-(3,4-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-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 10359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).