2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone

C12H15NO3 — CID 67924408

IUPAC2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
SMILESCCC=CNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h3-7,13-15H,2,8H2,1H3
InChIKeyLLDAVNRJQHDYBM-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.79
Rot. Bonds5

About 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone

2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 67924408) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID67924408
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
SMILESCCC=CNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h3-7,13-15H,2,8H2,1H3
InChIKeyLLDAVNRJQHDYBM-UHFFFAOYSA-N
XLogP1.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.79
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-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone (CID 67924408) is 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone is CCC=CNCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is LLDAVNRJQHDYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h3-7,13-15H,2,8H2,1H3.
What are the key properties of 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone?
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 221.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 67924408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).