1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one

C10H17BrN2O — CID 80580205

IUPAC1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one
SMILESCCC(CBr)Cn1ccn(CC)c1=O
InChIInChI=1S/C10H17BrN2O/c1-3-9(7-11)8-13-6-5-12(4-2)10(13)14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeySVGIJRKBDQSBQU-UHFFFAOYSA-N
MW261.16 g/mol
LogP2.09
Rot. Bonds5

About 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one

1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one (PubChem CID 80580205) has the molecular formula C10H17BrN2O and a molecular weight of 261.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one
PubChem CID80580205
Molecular FormulaC10H17BrN2O
Molecular Weight261.16 g/mol
Exact Mass260.05
IUPAC Name1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one
SMILESCCC(CBr)Cn1ccn(CC)c1=O
InChIInChI=1S/C10H17BrN2O/c1-3-9(7-11)8-13-6-5-12(4-2)10(13)14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeySVGIJRKBDQSBQU-UHFFFAOYSA-N
XLogP2.09
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)butyl]-3-ethylimidazol-2-one?
The IUPAC name of 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one (CID 80580205) is 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one is CCC(CBr)Cn1ccn(CC)c1=O.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one?
The InChIKey is SVGIJRKBDQSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O/c1-3-9(7-11)8-13-6-5-12(4-2)10(13)14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one?
1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one has a molecular weight of 261.16 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-3-ethylimidazol-2-one is sourced from PubChem (CID 80580205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).