3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one

C12H15NO — CID 22903646

IUPAC3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
SMILESCC1(C)CCc2ccccc2C(=O)N1
InChIInChI=1S/C12H15NO/c1-12(2)8-7-9-5-3-4-6-10(9)11(14)13-12/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyAVFZIRWJGQJWFB-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.14
Rot. Bonds

About 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one

3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one (PubChem CID 22903646) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
PubChem CID22903646
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
SMILESCC1(C)CCc2ccccc2C(=O)N1
InChIInChI=1S/C12H15NO/c1-12(2)8-7-9-5-3-4-6-10(9)11(14)13-12/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyAVFZIRWJGQJWFB-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one?
The IUPAC name of 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one (CID 22903646) is 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one.
What is the SMILES notation for 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one?
The canonical SMILES for 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one is CC1(C)CCc2ccccc2C(=O)N1.
What is the InChIKey of 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one?
The InChIKey is AVFZIRWJGQJWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2)8-7-9-5-3-4-6-10(9)11(14)13-12/h3-6H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one?
3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one is sourced from PubChem (CID 22903646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).