4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one

C11H12INO — CID 143186993

IUPAC4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one
SMILESCC1(I)C=CN=C2C(=O)CCCC2=C1
InChIInChI=1S/C11H12INO/c1-11(12)5-6-13-10-8(7-11)3-2-4-9(10)14/h5-7H,2-4H2,1H3
InChIKeyICRFKAAZNKCNBX-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.83
Rot. Bonds

About 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one

4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one (PubChem CID 143186993) has the molecular formula C11H12INO and a molecular weight of 301.13 g/mol. Its IUPAC name is 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one.

Molecular Properties

Compound Name4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one
PubChem CID143186993
Molecular FormulaC11H12INO
Molecular Weight301.13 g/mol
Exact Mass301.00
IUPAC Name4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one
SMILESCC1(I)C=CN=C2C(=O)CCCC2=C1
InChIInChI=1S/C11H12INO/c1-11(12)5-6-13-10-8(7-11)3-2-4-9(10)14/h5-7H,2-4H2,1H3
InChIKeyICRFKAAZNKCNBX-UHFFFAOYSA-N
XLogP2.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143186983
1-(3-Ethyl-5,5-dimethylazepin-2-yl)ethanone
CID 143191575
1-(5,5-Dimethyl-3-propylazepin-2-yl)ethanone
CID 143191648
4,4-dimethyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143191655
1-(3,5,5-Trimethylazepin-2-yl)ethanone
CID 143290215
5,5-Dimethyl-3-propylazepine-2-carbonyl iodide
CID 163769429

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one?
The IUPAC name of 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one (CID 143186993) is 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one.
What is the SMILES notation for 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one?
The canonical SMILES for 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one is CC1(I)C=CN=C2C(=O)CCCC2=C1.
What is the InChIKey of 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one?
The InChIKey is ICRFKAAZNKCNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO/c1-11(12)5-6-13-10-8(7-11)3-2-4-9(10)14/h5-7H,2-4H2,1H3.
What are the key properties of 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one?
4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one has a molecular weight of 301.13 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one is sourced from PubChem (CID 143186993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).