5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one

C11H15NO — CID 54284576

IUPAC5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one
SMILESCC1=C2C=CCCC2CCNC1=O
InChIInChI=1S/C11H15NO/c1-8-10-5-3-2-4-9(10)6-7-12-11(8)13/h3,5,9H,2,4,6-7H2,1H3,(H,12,13)
InChIKeyRTEVVEHXLJWZBV-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.79
Rot. Bonds

About 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one

5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one (PubChem CID 54284576) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one
PubChem CID54284576
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one
SMILESCC1=C2C=CCCC2CCNC1=O
InChIInChI=1S/C11H15NO/c1-8-10-5-3-2-4-9(10)6-7-12-11(8)13/h3,5,9H,2,4,6-7H2,1H3,(H,12,13)
InChIKeyRTEVVEHXLJWZBV-UHFFFAOYSA-N
XLogP1.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one?
The IUPAC name of 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one (CID 54284576) is 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one.
What is the SMILES notation for 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one?
The canonical SMILES for 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one is CC1=C2C=CCCC2CCNC1=O.
What is the InChIKey of 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one?
The InChIKey is RTEVVEHXLJWZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-10-5-3-2-4-9(10)6-7-12-11(8)13/h3,5,9H,2,4,6-7H2,1H3,(H,12,13).
What are the key properties of 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one?
5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one has a molecular weight of 177.25 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one is sourced from PubChem (CID 54284576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).