1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one

C11H20BrNO — CID 65011811

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(CC(CBr)C(C)C)C1
InChIInChI=1S/C11H20BrNO/c1-8(2)10(5-12)7-13-6-9(3)4-11(13)14/h8-10H,4-7H2,1-3H3
InChIKeyCVTQFRKLPTYCLH-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one

1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one (PubChem CID 65011811) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one
PubChem CID65011811
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(CC(CBr)C(C)C)C1
InChIInChI=1S/C11H20BrNO/c1-8(2)10(5-12)7-13-6-9(3)4-11(13)14/h8-10H,4-7H2,1-3H3
InChIKeyCVTQFRKLPTYCLH-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.52
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-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one (CID 65011811) is 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(CC(CBr)C(C)C)C1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one?
The InChIKey is CVTQFRKLPTYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-8(2)10(5-12)7-13-6-9(3)4-11(13)14/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one?
1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one has a molecular weight of 262.19 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 65011811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).