3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one

C10H14BrNO — CID 130870129

IUPAC3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESCCC1CC(C)CN1C(=O)C#CBr
InChIInChI=1S/C10H14BrNO/c1-3-9-6-8(2)7-12(9)10(13)4-5-11/h8-9H,3,6-7H2,1-2H3
InChIKeyNPJOQGZXXQSTLL-UHFFFAOYSA-N
MW244.13 g/mol
LogP1.99
Rot. Bonds1

About 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one

3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one (PubChem CID 130870129) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one
PubChem CID130870129
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESCCC1CC(C)CN1C(=O)C#CBr
InChIInChI=1S/C10H14BrNO/c1-3-9-6-8(2)7-12(9)10(13)4-5-11/h8-9H,3,6-7H2,1-2H3
InChIKeyNPJOQGZXXQSTLL-UHFFFAOYSA-N
XLogP1.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 131036550
propan-2-yl 2-ethyl-4-methylpyrrolidine-1-carboxylate
CID 143813112
[(2R)-azetidin-2-yl]-(2-ethyl-4-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 130747829
1-(2-ethyl-4-methylpyrrolidin-1-yl)-4-(methylamino)butan-1-one
CID 119791886
(2R)-2-amino-1-[(2S)-2-ethyl-4-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 143509162
1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
CID 71865586
[4-(aminomethyl)phenyl]-(2-ethyl-4-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 119328231
1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
CID 96522709
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-ethyl-4-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120793891
3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one
CID 130631338
2-(2-ethyl-4-methylpyrrolidin-1-yl)propanamide
CID 130855809
1-[2-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 170768335

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one (CID 130870129) is 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one is CCC1CC(C)CN1C(=O)C#CBr.
What is the InChIKey of 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The InChIKey is NPJOQGZXXQSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-3-9-6-8(2)7-12(9)10(13)4-5-11/h8-9H,3,6-7H2,1-2H3.
What are the key properties of 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one?
3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one has a molecular weight of 244.13 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 130870129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).