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

C11H17BrN2O2 — CID 80580406

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one
SMILESCn1ccn(CC2(CBr)CCOCC2)c1=O
InChIInChI=1S/C11H17BrN2O2/c1-13-4-5-14(10(13)15)9-11(8-12)2-6-16-7-3-11/h4-5H,2-3,6-9H2,1H3
InChIKeyDRVJXDWWQPMKJI-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.38
Rot. Bonds3

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

1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one (PubChem CID 80580406) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one
PubChem CID80580406
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one
SMILESCn1ccn(CC2(CBr)CCOCC2)c1=O
InChIInChI=1S/C11H17BrN2O2/c1-13-4-5-14(10(13)15)9-11(8-12)2-6-16-7-3-11/h4-5H,2-3,6-9H2,1H3
InChIKeyDRVJXDWWQPMKJI-UHFFFAOYSA-N
XLogP1.38
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one (CID 80580406) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one is Cn1ccn(CC2(CBr)CCOCC2)c1=O.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one?
The InChIKey is DRVJXDWWQPMKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-13-4-5-14(10(13)15)9-11(8-12)2-6-16-7-3-11/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methylimidazol-2-one has a molecular weight of 289.17 g/mol, XLogP of 1.38, 3 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-methylimidazol-2-one is sourced from PubChem (CID 80580406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).