3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one

C11H10BrNO2 — CID 89014063

IUPAC3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one
SMILESO=C(CBr)C1C(=O)NC2=CC=CC=CC21
InChIInChI=1S/C11H10BrNO2/c12-6-9(14)10-7-4-2-1-3-5-8(7)13-11(10)15/h1-5,7,10H,6H2,(H,13,15)
InChIKeyMJPJCHNOWKCKOL-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.32
Rot. Bonds2

About 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one

3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one (PubChem CID 89014063) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one.

Molecular Properties

Compound Name3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one
PubChem CID89014063
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one
SMILESO=C(CBr)C1C(=O)NC2=CC=CC=CC21
InChIInChI=1S/C11H10BrNO2/c12-6-9(14)10-7-4-2-1-3-5-8(7)13-11(10)15/h1-5,7,10H,6H2,(H,13,15)
InChIKeyMJPJCHNOWKCKOL-UHFFFAOYSA-N
XLogP1.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one?
The IUPAC name of 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one (CID 89014063) is 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one.
What is the SMILES notation for 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one?
The canonical SMILES for 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one is O=C(CBr)C1C(=O)NC2=CC=CC=CC21.
What is the InChIKey of 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one?
The InChIKey is MJPJCHNOWKCKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-6-9(14)10-7-4-2-1-3-5-8(7)13-11(10)15/h1-5,7,10H,6H2,(H,13,15).
What are the key properties of 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one?
3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one has a molecular weight of 268.11 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one is sourced from PubChem (CID 89014063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).