1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one

C13H21BrN2O2 — CID 80580370

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(CC2(CBr)CCOCC2)c1=O
InChIInChI=1S/C13H21BrN2O2/c1-2-5-15-6-7-16(12(15)17)11-13(10-14)3-8-18-9-4-13/h6-7H,2-5,8-11H2,1H3
InChIKeyQCEUFFGNHASKGR-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.25
Rot. Bonds5

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one

1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one (PubChem CID 80580370) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one
PubChem CID80580370
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(CC2(CBr)CCOCC2)c1=O
InChIInChI=1S/C13H21BrN2O2/c1-2-5-15-6-7-16(12(15)17)11-13(10-14)3-8-18-9-4-13/h6-7H,2-5,8-11H2,1H3
InChIKeyQCEUFFGNHASKGR-UHFFFAOYSA-N
XLogP2.25
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one (CID 80580370) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one is CCCn1ccn(CC2(CBr)CCOCC2)c1=O.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one?
The InChIKey is QCEUFFGNHASKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-2-5-15-6-7-16(12(15)17)11-13(10-14)3-8-18-9-4-13/h6-7H,2-5,8-11H2,1H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one has a molecular weight of 317.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one is sourced from PubChem (CID 80580370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).