1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione

C9H12BrNO2 — CID 146673829

IUPAC1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCBr)C1=O
InChIInChI=1S/C9H12BrNO2/c1-6-7(2)9(13)11(8(6)12)5-3-4-10/h3-5H2,1-2H3
InChIKeyJELXLHVZWILNNY-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.48
Rot. Bonds3

About 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione

1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 146673829) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID146673829
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCBr)C1=O
InChIInChI=1S/C9H12BrNO2/c1-6-7(2)9(13)11(8(6)12)5-3-4-10/h3-5H2,1-2H3
InChIKeyJELXLHVZWILNNY-UHFFFAOYSA-N
XLogP1.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione (CID 146673829) is 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCBr)C1=O.
What is the InChIKey of 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is JELXLHVZWILNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-6-7(2)9(13)11(8(6)12)5-3-4-10/h3-5H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione?
1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 246.10 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 146673829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).