2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H22BrNO3 — CID 114512935

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC3(CBr)CCOCC3)C(=O)C2C1
InChIInChI=1S/C15H22BrNO3/c1-10-6-11-12(7-10)14(19)17(13(11)18)9-15(8-16)2-4-20-5-3-15/h10-12H,2-9H2,1H3
InChIKeyHDSVKNXWYIEOHJ-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.21
Rot. Bonds3

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512935) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512935
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC3(CBr)CCOCC3)C(=O)C2C1
InChIInChI=1S/C15H22BrNO3/c1-10-6-11-12(7-10)14(19)17(13(11)18)9-15(8-16)2-4-20-5-3-15/h10-12H,2-9H2,1H3
InChIKeyHDSVKNXWYIEOHJ-UHFFFAOYSA-N
XLogP2.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512935) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CC3(CBr)CCOCC3)C(=O)C2C1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is HDSVKNXWYIEOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10-6-11-12(7-10)14(19)17(13(11)18)9-15(8-16)2-4-20-5-3-15/h10-12H,2-9H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 344.25 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).