1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one

C8H14BrNO — CID 131185931

IUPAC1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
SMILESCCC(=O)N1CC(C)C(Br)C1
InChIInChI=1S/C8H14BrNO/c1-3-8(11)10-4-6(2)7(9)5-10/h6-7H,3-5H2,1-2H3
InChIKeyFHZXCQRSLZEVHI-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.64
Rot. Bonds1

About 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one

1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 131185931) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
PubChem CID131185931
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
SMILESCCC(=O)N1CC(C)C(Br)C1
InChIInChI=1S/C8H14BrNO/c1-3-8(11)10-4-6(2)7(9)5-10/h6-7H,3-5H2,1-2H3
InChIKeyFHZXCQRSLZEVHI-UHFFFAOYSA-N
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one (CID 131185931) is 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one is CCC(=O)N1CC(C)C(Br)C1.
What is the InChIKey of 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is FHZXCQRSLZEVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-3-8(11)10-4-6(2)7(9)5-10/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one?
1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 220.11 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 131185931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).