1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one

C9H10BrNO2 — CID 130841296

IUPAC1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(C(=O)C#CBr)C1=O
InChIInChI=1S/C9H10BrNO2/c1-9(2)4-6-11(8(9)13)7(12)3-5-10/h4,6H2,1-2H3
InChIKeyFQAFZBOTSAGWRH-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.13
Rot. Bonds

About 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one

1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one (PubChem CID 130841296) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one
PubChem CID130841296
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(C(=O)C#CBr)C1=O
InChIInChI=1S/C9H10BrNO2/c1-9(2)4-6-11(8(9)13)7(12)3-5-10/h4,6H2,1-2H3
InChIKeyFQAFZBOTSAGWRH-UHFFFAOYSA-N
XLogP1.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one (CID 130841296) is 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one is CC1(C)CCN(C(=O)C#CBr)C1=O.
What is the InChIKey of 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one?
The InChIKey is FQAFZBOTSAGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-9(2)4-6-11(8(9)13)7(12)3-5-10/h4,6H2,1-2H3.
What are the key properties of 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one?
1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one has a molecular weight of 244.09 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-2-ynoyl)-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 130841296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).