bromomethylbenzene;pyrrole-2,5-dione

C11H10BrNO2 — CID 175314529

IUPACbromomethylbenzene;pyrrole-2,5-dione
SMILESBrCc1ccccc1.O=C1C=CC(=O)N1
InChIInChI=1S/C7H7Br.C4H3NO2/c8-6-7-4-2-1-3-5-7;6-3-1-2-4(7)5-3/h1-5H,6H2;1-2H,(H,5,6,7)
InChIKeyINDFVBBTTZVNLF-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.78
Rot. Bonds1

About bromomethylbenzene;pyrrole-2,5-dione

bromomethylbenzene;pyrrole-2,5-dione (PubChem CID 175314529) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is bromomethylbenzene;pyrrole-2,5-dione.

Molecular Properties

Compound Namebromomethylbenzene;pyrrole-2,5-dione
PubChem CID175314529
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Namebromomethylbenzene;pyrrole-2,5-dione
SMILESBrCc1ccccc1.O=C1C=CC(=O)N1
InChIInChI=1S/C7H7Br.C4H3NO2/c8-6-7-4-2-1-3-5-7;6-3-1-2-4(7)5-3/h1-5H,6H2;1-2H,(H,5,6,7)
InChIKeyINDFVBBTTZVNLF-UHFFFAOYSA-N
XLogP1.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.78
H-Bond Donors ≤ 51
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 bromomethylbenzene;pyrrole-2,5-dione?
The IUPAC name of bromomethylbenzene;pyrrole-2,5-dione (CID 175314529) is bromomethylbenzene;pyrrole-2,5-dione.
What is the SMILES notation for bromomethylbenzene;pyrrole-2,5-dione?
The canonical SMILES for bromomethylbenzene;pyrrole-2,5-dione is BrCc1ccccc1.O=C1C=CC(=O)N1.
What is the InChIKey of bromomethylbenzene;pyrrole-2,5-dione?
The InChIKey is INDFVBBTTZVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.C4H3NO2/c8-6-7-4-2-1-3-5-7;6-3-1-2-4(7)5-3/h1-5H,6H2;1-2H,(H,5,6,7).
What are the key properties of bromomethylbenzene;pyrrole-2,5-dione?
bromomethylbenzene;pyrrole-2,5-dione has a molecular weight of 268.11 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;pyrrole-2,5-dione is sourced from PubChem (CID 175314529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).