3-(2-iodoanilino)azepan-2-one

C12H15IN2O — CID 43124817

IUPAC3-(2-iodoanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1ccccc1I
InChIInChI=1S/C12H15IN2O/c13-9-5-1-2-6-10(9)15-11-7-3-4-8-14-12(11)16/h1-2,5-6,11,15H,3-4,7-8H2,(H,14,16)
InChIKeyFQTDGPRLVURZFO-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.37
Rot. Bonds2

About 3-(2-iodoanilino)azepan-2-one

3-(2-iodoanilino)azepan-2-one (PubChem CID 43124817) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-(2-iodoanilino)azepan-2-one.

Molecular Properties

Compound Name3-(2-iodoanilino)azepan-2-one
PubChem CID43124817
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC Name3-(2-iodoanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1ccccc1I
InChIInChI=1S/C12H15IN2O/c13-9-5-1-2-6-10(9)15-11-7-3-4-8-14-12(11)16/h1-2,5-6,11,15H,3-4,7-8H2,(H,14,16)
InChIKeyFQTDGPRLVURZFO-UHFFFAOYSA-N
XLogP2.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-iodoanilino)pyrrolidin-2-one
CID 130703333
3-(3-iodo-2-methylanilino)azepan-2-one
CID 114257352
3-(5-bromo-2-iodoanilino)azepan-2-one
CID 114260319
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313143
2-[(2-oxopiperidin-3-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 62092334
3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one
CID 167842792
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-(2,3-dihydro-1H-inden-2-ylamino)azepan-2-one
CID 3844156
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoanilino)azepan-2-one?
The IUPAC name of 3-(2-iodoanilino)azepan-2-one (CID 43124817) is 3-(2-iodoanilino)azepan-2-one.
What is the SMILES notation for 3-(2-iodoanilino)azepan-2-one?
The canonical SMILES for 3-(2-iodoanilino)azepan-2-one is O=C1NCCCCC1Nc1ccccc1I.
What is the InChIKey of 3-(2-iodoanilino)azepan-2-one?
The InChIKey is FQTDGPRLVURZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O/c13-9-5-1-2-6-10(9)15-11-7-3-4-8-14-12(11)16/h1-2,5-6,11,15H,3-4,7-8H2,(H,14,16).
What are the key properties of 3-(2-iodoanilino)azepan-2-one?
3-(2-iodoanilino)azepan-2-one has a molecular weight of 330.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoanilino)azepan-2-one is sourced from PubChem (CID 43124817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).