1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one

C12H21BrN2O — CID 80580486

IUPAC1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one
SMILESCCCC(CBr)Cn1ccn(CCC)c1=O
InChIInChI=1S/C12H21BrN2O/c1-3-5-11(9-13)10-15-8-7-14(6-4-2)12(15)16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLKHILBVWDFUUJV-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one

1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one (PubChem CID 80580486) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one
PubChem CID80580486
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one
SMILESCCCC(CBr)Cn1ccn(CCC)c1=O
InChIInChI=1S/C12H21BrN2O/c1-3-5-11(9-13)10-15-8-7-14(6-4-2)12(15)16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLKHILBVWDFUUJV-UHFFFAOYSA-N
XLogP2.87
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.87
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)pentyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one (CID 80580486) is 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one is CCCC(CBr)Cn1ccn(CCC)c1=O.
What is the InChIKey of 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one?
The InChIKey is LKHILBVWDFUUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-3-5-11(9-13)10-15-8-7-14(6-4-2)12(15)16/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one?
1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one has a molecular weight of 289.22 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentyl]-3-propylimidazol-2-one is sourced from PubChem (CID 80580486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).