(E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one

C9H7BrO — CID 58221925

IUPAC(E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one
SMILES[3H]C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C9H7BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+/i7T
InChIKeyNIDKLBQFMCVZKV-NMXKYIMPSA-N
MW213.07 g/mol
LogP2.66
Rot. Bonds2

About (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one

(E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one (PubChem CID 58221925) has the molecular formula C9H7BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one
PubChem CID58221925
Molecular FormulaC9H7BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name(E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one
SMILES[3H]C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C9H7BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+/i7T
InChIKeyNIDKLBQFMCVZKV-NMXKYIMPSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one (CID 58221925) is (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one is [3H]C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one?
The InChIKey is NIDKLBQFMCVZKV-NMXKYIMPSA-N. The full InChI is InChI=1S/C9H7BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+/i7T.
What are the key properties of (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one has a molecular weight of 213.07 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-tritioprop-2-en-1-one is sourced from PubChem (CID 58221925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).