4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one

C14H18BrNO2 — CID 177419892

IUPAC4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one
SMILESCOc1ccc(N2CC(CBr)C(C)(C)C2=O)cc1
InChIInChI=1S/C14H18BrNO2/c1-14(2)10(8-15)9-16(13(14)17)11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyUSWXOSVVZYOUSF-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.08
Rot. Bonds3

About 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one

4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one (PubChem CID 177419892) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one
PubChem CID177419892
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one
SMILESCOc1ccc(N2CC(CBr)C(C)(C)C2=O)cc1
InChIInChI=1S/C14H18BrNO2/c1-14(2)10(8-15)9-16(13(14)17)11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyUSWXOSVVZYOUSF-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one (CID 177419892) is 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one is COc1ccc(N2CC(CBr)C(C)(C)C2=O)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one?
The InChIKey is USWXOSVVZYOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2)10(8-15)9-16(13(14)17)11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one?
4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one has a molecular weight of 312.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 177419892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).