2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one

C16H12BrNO — CID 58396147

IUPAC2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one
SMILESO=C1CC(c2cccc(Br)c2)=Nc2ccccc2C1
InChIInChI=1S/C16H12BrNO/c17-13-6-3-5-11(8-13)16-10-14(19)9-12-4-1-2-7-15(12)18-16/h1-8H,9-10H2
InChIKeyQRFIXDLOTGNTSY-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.09
Rot. Bonds1

About 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one

2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one (PubChem CID 58396147) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one
PubChem CID58396147
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one
SMILESO=C1CC(c2cccc(Br)c2)=Nc2ccccc2C1
InChIInChI=1S/C16H12BrNO/c17-13-6-3-5-11(8-13)16-10-14(19)9-12-4-1-2-7-15(12)18-16/h1-8H,9-10H2
InChIKeyQRFIXDLOTGNTSY-UHFFFAOYSA-N
XLogP4.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one?
The IUPAC name of 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one (CID 58396147) is 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one?
The canonical SMILES for 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one is O=C1CC(c2cccc(Br)c2)=Nc2ccccc2C1.
What is the InChIKey of 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one?
The InChIKey is QRFIXDLOTGNTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c17-13-6-3-5-11(8-13)16-10-14(19)9-12-4-1-2-7-15(12)18-16/h1-8H,9-10H2.
What are the key properties of 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one?
2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one has a molecular weight of 314.18 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3,5-dihydro-1-benzazepin-4-one is sourced from PubChem (CID 58396147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).