7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one

C12H15NO — CID 66847538

IUPAC7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one
SMILESCC1=CC(C)C=C2C(=O)CCCN=C12
InChIInChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-8H,3-5H2,1-2H3
InChIKeyVBIUUYFTCASWIM-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.31
Rot. Bonds

About 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one

7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one (PubChem CID 66847538) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one.

Molecular Properties

Compound Name7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one
PubChem CID66847538
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one
SMILESCC1=CC(C)C=C2C(=O)CCCN=C12
InChIInChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-8H,3-5H2,1-2H3
InChIKeyVBIUUYFTCASWIM-UHFFFAOYSA-N
XLogP2.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Ethylidene-3,4,5,6-tetrahydro-2-pyridinyl)ethanone
CID 45085810
2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine
CID 6429125
5-Butylimino-4-methylcyclohex-3-ene-1,2-dione
CID 91032762
7,9-Dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride
CID 66847537
1-(5-ethylidene-3,4-dihydro-2H-pyridin-6-yl)ethanone
CID 78409354

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one?
The IUPAC name of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one (CID 66847538) is 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one.
What is the SMILES notation for 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one?
The canonical SMILES for 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one is CC1=CC(C)C=C2C(=O)CCCN=C12.
What is the InChIKey of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one?
The InChIKey is VBIUUYFTCASWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one?
7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one has a molecular weight of 189.26 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one is sourced from PubChem (CID 66847538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).