3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide

C14H17BrN2O2 — CID 168503934

IUPAC3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C14H17BrN2O2/c1-16(2)14(19)11-4-3-5-12(7-11)17-9-10(8-15)6-13(17)18/h3-5,7,10H,6,8-9H2,1-2H3
InChIKeyBHFUUVJNXCKODA-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.14
Rot. Bonds3

About 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 168503934) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
PubChem CID168503934
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C14H17BrN2O2/c1-16(2)14(19)11-4-3-5-12(7-11)17-9-10(8-15)6-13(17)18/h3-5,7,10H,6,8-9H2,1-2H3
InChIKeyBHFUUVJNXCKODA-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-oxopyrrolidin-1-yl)-N,N-dimethylbenzamide
CID 168699354
methyl 1-[3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693233
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168662211
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168506138
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide (CID 168503934) is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N2CC(CBr)CC2=O)c1.
What is the InChIKey of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is BHFUUVJNXCKODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-16(2)14(19)11-4-3-5-12(7-11)17-9-10(8-15)6-13(17)18/h3-5,7,10H,6,8-9H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide?
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 325.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 168503934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).