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

C12H16NO+ — CID 140577603

IUPAC7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one
SMILESCc1cc(C)c2c(c1)C(=O)CCC[NH2+]2
InChIInChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-7,13H,3-5H2,1-2H3/p+1
InChIKeyNHRMNGWYLGVOOQ-UHFFFAOYSA-O
MW190.27 g/mol
LogP1.47
Rot. Bonds

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

7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one (PubChem CID 140577603) has the molecular formula C12H16NO+ and a molecular weight of 190.27 g/mol. Its IUPAC name is 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one.

Molecular Properties

Compound Name7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one
PubChem CID140577603
Molecular FormulaC12H16NO+
Molecular Weight190.27 g/mol
Exact Mass190.12
IUPAC Name7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one
SMILESCc1cc(C)c2c(c1)C(=O)CCC[NH2+]2
InChIInChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-7,13H,3-5H2,1-2H3/p+1
InChIKeyNHRMNGWYLGVOOQ-UHFFFAOYSA-O
XLogP1.47
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one?
The IUPAC name of 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one (CID 140577603) is 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one.
What is the SMILES notation for 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one?
The canonical SMILES for 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one is Cc1cc(C)c2c(c1)C(=O)CCC[NH2+]2.
What is the InChIKey of 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one?
The InChIKey is NHRMNGWYLGVOOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-7,13H,3-5H2,1-2H3/p+1.
What are the key properties of 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one?
7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one has a molecular weight of 190.27 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-1-ium-5-one is sourced from PubChem (CID 140577603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).