2-(3-bromophenyl)-3-phenyliminoinden-1-one

C21H14BrNO — CID 2848521

IUPAC2-(3-bromophenyl)-3-phenyliminoinden-1-one
SMILESO=C1c2ccccc2/C(=N\c2ccccc2)C1c1cccc(Br)c1
InChIInChI=1S/C21H14BrNO/c22-15-8-6-7-14(13-15)19-20(23-16-9-2-1-3-10-16)17-11-4-5-12-18(17)21(19)24/h1-13,19H/b23-20+
InChIKeyLOWAVSRANSPYOF-BSYVCWPDSA-N
MW376.25 g/mol
LogP5.55
Rot. Bonds2

About 2-(3-bromophenyl)-3-phenyliminoinden-1-one

2-(3-bromophenyl)-3-phenyliminoinden-1-one (PubChem CID 2848521) has the molecular formula C21H14BrNO and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-phenyliminoinden-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-phenyliminoinden-1-one
PubChem CID2848521
Molecular FormulaC21H14BrNO
Molecular Weight376.25 g/mol
Exact Mass375.03
IUPAC Name2-(3-bromophenyl)-3-phenyliminoinden-1-one
SMILESO=C1c2ccccc2/C(=N\c2ccccc2)C1c1cccc(Br)c1
InChIInChI=1S/C21H14BrNO/c22-15-8-6-7-14(13-15)19-20(23-16-9-2-1-3-10-16)17-11-4-5-12-18(17)21(19)24/h1-13,19H/b23-20+
InChIKeyLOWAVSRANSPYOF-BSYVCWPDSA-N
XLogP5.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-phenyliminoinden-1-one?
The IUPAC name of 2-(3-bromophenyl)-3-phenyliminoinden-1-one (CID 2848521) is 2-(3-bromophenyl)-3-phenyliminoinden-1-one.
What is the SMILES notation for 2-(3-bromophenyl)-3-phenyliminoinden-1-one?
The canonical SMILES for 2-(3-bromophenyl)-3-phenyliminoinden-1-one is O=C1c2ccccc2/C(=N\c2ccccc2)C1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-phenyliminoinden-1-one?
The InChIKey is LOWAVSRANSPYOF-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H14BrNO/c22-15-8-6-7-14(13-15)19-20(23-16-9-2-1-3-10-16)17-11-4-5-12-18(17)21(19)24/h1-13,19H/b23-20+.
What are the key properties of 2-(3-bromophenyl)-3-phenyliminoinden-1-one?
2-(3-bromophenyl)-3-phenyliminoinden-1-one has a molecular weight of 376.25 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-phenyliminoinden-1-one is sourced from PubChem (CID 2848521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).