1-(3-bromopropyl)-3-propylimidazol-2-one

C9H15BrN2O — CID 80580767

IUPAC1-(3-bromopropyl)-3-propylimidazol-2-one
SMILESCCCn1ccn(CCCBr)c1=O
InChIInChI=1S/C9H15BrN2O/c1-2-5-11-7-8-12(9(11)13)6-3-4-10/h7-8H,2-6H2,1H3
InChIKeyLFZBWTQSIQFBPJ-UHFFFAOYSA-N
MW247.14 g/mol
LogP1.84
Rot. Bonds5

About 1-(3-bromopropyl)-3-propylimidazol-2-one

1-(3-bromopropyl)-3-propylimidazol-2-one (PubChem CID 80580767) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-propylimidazol-2-one
PubChem CID80580767
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name1-(3-bromopropyl)-3-propylimidazol-2-one
SMILESCCCn1ccn(CCCBr)c1=O
InChIInChI=1S/C9H15BrN2O/c1-2-5-11-7-8-12(9(11)13)6-3-4-10/h7-8H,2-6H2,1H3
InChIKeyLFZBWTQSIQFBPJ-UHFFFAOYSA-N
XLogP1.84
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 51.84
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-(3-bromopropyl)-3-propylimidazol-2-one?
The IUPAC name of 1-(3-bromopropyl)-3-propylimidazol-2-one (CID 80580767) is 1-(3-bromopropyl)-3-propylimidazol-2-one.
What is the SMILES notation for 1-(3-bromopropyl)-3-propylimidazol-2-one?
The canonical SMILES for 1-(3-bromopropyl)-3-propylimidazol-2-one is CCCn1ccn(CCCBr)c1=O.
What is the InChIKey of 1-(3-bromopropyl)-3-propylimidazol-2-one?
The InChIKey is LFZBWTQSIQFBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c1-2-5-11-7-8-12(9(11)13)6-3-4-10/h7-8H,2-6H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-propylimidazol-2-one?
1-(3-bromopropyl)-3-propylimidazol-2-one has a molecular weight of 247.14 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-propylimidazol-2-one is sourced from PubChem (CID 80580767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).