4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one

C11H12INO — CID 143253588

IUPAC4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one
SMILESCC1(I)CC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H12INO/c1-11(12)6-8-4-2-3-5-9(8)13-10(14)7-11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyIQBAMJOQETYARS-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.77
Rot. Bonds

About 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one

4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one (PubChem CID 143253588) has the molecular formula C11H12INO and a molecular weight of 301.13 g/mol. Its IUPAC name is 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one.

Molecular Properties

Compound Name4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one
PubChem CID143253588
Molecular FormulaC11H12INO
Molecular Weight301.13 g/mol
Exact Mass301.00
IUPAC Name4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one
SMILESCC1(I)CC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H12INO/c1-11(12)6-8-4-2-3-5-9(8)13-10(14)7-11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyIQBAMJOQETYARS-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroindol-2-one;ethane
CID 54350510
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
acetic acid;1,3-dihydroindol-2-one
CID 158067424
1,3-dihydroindol-2-one;sulfamide
CID 160648154
ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 91147283
2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid
CID 163747765
3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 19820541
4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 12622087
1,3-dihydroindol-2-one;imidazolidin-2-one
CID 70182850
methane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 143703020
4-ethyl-4-methyl-1,3-dihydroquinolin-2-one
CID 126504944

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one?
The IUPAC name of 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one (CID 143253588) is 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one.
What is the SMILES notation for 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one?
The canonical SMILES for 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one is CC1(I)CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one?
The InChIKey is IQBAMJOQETYARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO/c1-11(12)6-8-4-2-3-5-9(8)13-10(14)7-11/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one?
4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one has a molecular weight of 301.13 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one is sourced from PubChem (CID 143253588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).