4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C11H13NO — CID 12622087

IUPAC4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H13NO/c1-8-6-9-4-2-3-5-10(9)12-11(13)7-8/h2-5,8H,6-7H2,1H3,(H,12,13)
InChIKeyMLMKBCOBWTZPEK-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.21
Rot. Bonds

About 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 12622087) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID12622087
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H13NO/c1-8-6-9-4-2-3-5-10(9)12-11(13)7-8/h2-5,8H,6-7H2,1H3,(H,12,13)
InChIKeyMLMKBCOBWTZPEK-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 12622087) is 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC1CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MLMKBCOBWTZPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-6-9-4-2-3-5-10(9)12-11(13)7-8/h2-5,8H,6-7H2,1H3,(H,12,13).
What are the key properties of 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 175.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 12622087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).