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

C12H19BrN2O2 — CID 80580477

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(CC2(CBr)CCOCC2)c1=O
InChIInChI=1S/C12H19BrN2O2/c1-2-14-5-6-15(11(14)16)10-12(9-13)3-7-17-8-4-12/h5-6H,2-4,7-10H2,1H3
InChIKeyFQDLDKDRUAFQHT-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.86
Rot. Bonds4

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

1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one (PubChem CID 80580477) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one
PubChem CID80580477
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(CC2(CBr)CCOCC2)c1=O
InChIInChI=1S/C12H19BrN2O2/c1-2-14-5-6-15(11(14)16)10-12(9-13)3-7-17-8-4-12/h5-6H,2-4,7-10H2,1H3
InChIKeyFQDLDKDRUAFQHT-UHFFFAOYSA-N
XLogP1.86
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.86
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-ethylimidazol-2-one?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one (CID 80580477) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one is CCn1ccn(CC2(CBr)CCOCC2)c1=O.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one?
The InChIKey is FQDLDKDRUAFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-2-14-5-6-15(11(14)16)10-12(9-13)3-7-17-8-4-12/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-ethylimidazol-2-one has a molecular weight of 303.20 g/mol, XLogP of 1.86, 4 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-ethylimidazol-2-one is sourced from PubChem (CID 80580477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).