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

C16H16BrNO3 — CID 114513632

IUPAC2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(=O)c3ccccc3Br)C(=O)C2C1
InChIInChI=1S/C16H16BrNO3/c1-9-6-11-12(7-9)16(21)18(15(11)20)8-14(19)10-4-2-3-5-13(10)17/h2-5,9,11-12H,6-8H2,1H3
InChIKeySOJAAUUZWDXGKQ-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.66
Rot. Bonds3

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

2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513632) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513632
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(=O)c3ccccc3Br)C(=O)C2C1
InChIInChI=1S/C16H16BrNO3/c1-9-6-11-12(7-9)16(21)18(15(11)20)8-14(19)10-4-2-3-5-13(10)17/h2-5,9,11-12H,6-8H2,1H3
InChIKeySOJAAUUZWDXGKQ-UHFFFAOYSA-N
XLogP2.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513632) is 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CC(=O)c3ccccc3Br)C(=O)C2C1.
What is the InChIKey of 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is SOJAAUUZWDXGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-9-6-11-12(7-9)16(21)18(15(11)20)8-14(19)10-4-2-3-5-13(10)17/h2-5,9,11-12H,6-8H2,1H3.
What are the key properties of 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 350.21 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).