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

C8H10BrNO — CID 131177130

IUPAC3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESCC1CCCN1C(=O)C#CBr
InChIInChI=1S/C8H10BrNO/c1-7-3-2-6-10(7)8(11)4-5-9/h7H,2-3,6H2,1H3
InChIKeyKNVKFTOMUBNMOS-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.35
Rot. Bonds

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

3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one (PubChem CID 131177130) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one
PubChem CID131177130
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESCC1CCCN1C(=O)C#CBr
InChIInChI=1S/C8H10BrNO/c1-7-3-2-6-10(7)8(11)4-5-9/h7H,2-3,6H2,1H3
InChIKeyKNVKFTOMUBNMOS-UHFFFAOYSA-N
XLogP1.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.35
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

2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
CID 127011788
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one
CID 131030660
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
(2-methylcyclopropyl)-(2-methylpyrrolidin-1-yl)methanone
CID 123276609
ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
CID 142572417
ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
CID 60973596
(2-methylpiperidin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 116653733
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one (CID 131177130) is 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one is CC1CCCN1C(=O)C#CBr.
What is the InChIKey of 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The InChIKey is KNVKFTOMUBNMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO/c1-7-3-2-6-10(7)8(11)4-5-9/h7H,2-3,6H2,1H3.
What are the key properties of 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one?
3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one has a molecular weight of 216.08 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methylpyrrolidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 131177130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).