1-(3-benzazepin-3-yl)ethanone

C12H11NO — CID 45119359

IUPAC1-(3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2C=C1
InChIInChI=1S/C12H11NO/c1-10(14)13-8-6-11-4-2-3-5-12(11)7-9-13/h2-9H,1H3
InChIKeyPROXHQPHWMBVNJ-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.49
Rot. Bonds

About 1-(3-benzazepin-3-yl)ethanone

1-(3-benzazepin-3-yl)ethanone (PubChem CID 45119359) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzazepin-3-yl)ethanone
PubChem CID45119359
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-(3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2C=C1
InChIInChI=1S/C12H11NO/c1-10(14)13-8-6-11-4-2-3-5-12(11)7-9-13/h2-9H,1H3
InChIKeyPROXHQPHWMBVNJ-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzazepin-3-yl)ethanone?
The IUPAC name of 1-(3-benzazepin-3-yl)ethanone (CID 45119359) is 1-(3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 1-(3-benzazepin-3-yl)ethanone?
The canonical SMILES for 1-(3-benzazepin-3-yl)ethanone is CC(=O)N1C=Cc2ccccc2C=C1.
What is the InChIKey of 1-(3-benzazepin-3-yl)ethanone?
The InChIKey is PROXHQPHWMBVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10(14)13-8-6-11-4-2-3-5-12(11)7-9-13/h2-9H,1H3.
What are the key properties of 1-(3-benzazepin-3-yl)ethanone?
1-(3-benzazepin-3-yl)ethanone has a molecular weight of 185.23 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 45119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).