[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium

C9H12NO3+ — CID 4866773

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1
InChIKeyPZMVOUYYNKPMSI-UHFFFAOYSA-O
MW182.20 g/mol
LogP-0.53
Rot. Bonds3

About [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium (PubChem CID 4866773) has the molecular formula C9H12NO3+ and a molecular weight of 182.20 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
PubChem CID4866773
Molecular FormulaC9H12NO3+
Molecular Weight182.20 g/mol
Exact Mass182.08
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1
InChIKeyPZMVOUYYNKPMSI-UHFFFAOYSA-O
XLogP-0.53
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Adrenalone
CID 7436
3',4'-Dihydroxyacetophenone
CID 14530
Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1)
CID 66136
3',4'-Dihydroxypropiophenone
CID 96267
1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino)ethanone
CID 8465
2-Amino-1-(3,4-dihydroxyphenyl)ethanone
CID 10359
1-(3,4-Dihydroxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11219249
4'-Hydroxy-2-(methylamino)acetophenone
CID 88825
N-Octanoyl dopamine
CID 16389464
Isoproterenone hydrochloride
CID 2830496
2-(Cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethan-1-one--hydrogen chloride (1/1)
CID 2841226
2-(3,4-dihydroxyphenyl)-N-octylacetamide
CID 13309825

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium (CID 4866773) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium is C[NH2+]CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium?
The InChIKey is PZMVOUYYNKPMSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium has a molecular weight of 182.20 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 4866773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).