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

C8H10NO3+ — CID 168916285

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
SMILES[NH3+]CC(=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/p+1
InChIKeyCNFQARFTXUBHJY-UHFFFAOYSA-O
MW168.17 g/mol
LogP-0.48
Rot. Bonds2

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

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium (PubChem CID 168916285) has the molecular formula C8H10NO3+ and a molecular weight of 168.17 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
PubChem CID168916285
Molecular FormulaC8H10NO3+
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
SMILES[NH3+]CC(=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/p+1
InChIKeyCNFQARFTXUBHJY-UHFFFAOYSA-O
XLogP-0.48
TPSA85.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.48
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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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium (CID 168916285) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium is [NH3+]CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium?
The InChIKey is CNFQARFTXUBHJY-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium has a molecular weight of 168.17 g/mol, XLogP of -0.48, 2 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]azanium is sourced from PubChem (CID 168916285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).