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

C13H19BrN2O2 — CID 80580291

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one
SMILESO=c1n(CC2(CBr)CCOCC2)ccn1C1CC1
InChIInChI=1S/C13H19BrN2O2/c14-9-13(3-7-18-8-4-13)10-15-5-6-16(12(15)17)11-1-2-11/h5-6,11H,1-4,7-10H2
InChIKeyCATOOQBQSQVLCR-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.18
Rot. Bonds4

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

1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one (PubChem CID 80580291) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one
PubChem CID80580291
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one
SMILESO=c1n(CC2(CBr)CCOCC2)ccn1C1CC1
InChIInChI=1S/C13H19BrN2O2/c14-9-13(3-7-18-8-4-13)10-15-5-6-16(12(15)17)11-1-2-11/h5-6,11H,1-4,7-10H2
InChIKeyCATOOQBQSQVLCR-UHFFFAOYSA-N
XLogP2.18
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.18
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-cyclopropylimidazol-2-one?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one (CID 80580291) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one is O=c1n(CC2(CBr)CCOCC2)ccn1C1CC1.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one?
The InChIKey is CATOOQBQSQVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c14-9-13(3-7-18-8-4-13)10-15-5-6-16(12(15)17)11-1-2-11/h5-6,11H,1-4,7-10H2.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-cyclopropylimidazol-2-one has a molecular weight of 315.21 g/mol, XLogP of 2.18, 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-cyclopropylimidazol-2-one is sourced from PubChem (CID 80580291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).