1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one

C13H21BrN2O — CID 80580568

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one
SMILESCCC(CC)(CBr)Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C13H21BrN2O/c1-3-13(4-2,9-14)10-15-7-8-16(12(15)17)11-5-6-11/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLEJJRJWEQDKBKD-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one

1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one (PubChem CID 80580568) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one
PubChem CID80580568
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one
SMILESCCC(CC)(CBr)Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C13H21BrN2O/c1-3-13(4-2,9-14)10-15-7-8-16(12(15)17)11-5-6-11/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLEJJRJWEQDKBKD-UHFFFAOYSA-N
XLogP3.19
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.19
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)-2-ethylbutyl]-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one (CID 80580568) is 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one is CCC(CC)(CBr)Cn1ccn(C2CC2)c1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one?
The InChIKey is LEJJRJWEQDKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-13(4-2,9-14)10-15-7-8-16(12(15)17)11-5-6-11/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one?
1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one has a molecular weight of 301.23 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-3-cyclopropylimidazol-2-one is sourced from PubChem (CID 80580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).