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

C12H16ClNO — CID 66847537

IUPAC7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride
SMILESCC1=CC(C)C=C2C(=O)CCCN=C12.Cl
InChIInChI=1S/C12H15NO.ClH/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12;/h6-8H,3-5H2,1-2H3;1H
InChIKeyYSCBFMYFJFMQIJ-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.73
Rot. Bonds

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

7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride (PubChem CID 66847537) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride.

Molecular Properties

Compound Name7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride
PubChem CID66847537
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride
SMILESCC1=CC(C)C=C2C(=O)CCCN=C12.Cl
InChIInChI=1S/C12H15NO.ClH/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12;/h6-8H,3-5H2,1-2H3;1H
InChIKeyYSCBFMYFJFMQIJ-UHFFFAOYSA-N
XLogP2.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride?
The IUPAC name of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride (CID 66847537) is 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride.
What is the SMILES notation for 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride?
The canonical SMILES for 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride is CC1=CC(C)C=C2C(=O)CCCN=C12.Cl.
What is the InChIKey of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride?
The InChIKey is YSCBFMYFJFMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12;/h6-8H,3-5H2,1-2H3;1H.
What are the key properties of 7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride?
7,9-dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 2.73, 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;hydrochloride is sourced from PubChem (CID 66847537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).