1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

C12H15NO — CID 10465110

IUPAC1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C12H15NO/c1-10(14)13-8-4-7-11-5-2-3-6-12(11)9-13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyIVYYINUFLIWZOE-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.98
Rot. Bonds

About 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (PubChem CID 10465110) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
PubChem CID10465110
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C12H15NO/c1-10(14)13-8-4-7-11-5-2-3-6-12(11)9-13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyIVYYINUFLIWZOE-UHFFFAOYSA-N
XLogP1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (CID 10465110) is 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.
What is the SMILES notation for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The canonical SMILES for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is CC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The InChIKey is IVYYINUFLIWZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(14)13-8-4-7-11-5-2-3-6-12(11)9-13/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone has a molecular weight of 189.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is sourced from PubChem (CID 10465110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).