1-(4-iodobutyl)azepane-2,7-dione

C10H16INO2 — CID 139913177

IUPAC1-(4-iodobutyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1CCCCI
InChIInChI=1S/C10H16INO2/c11-7-3-4-8-12-9(13)5-1-2-6-10(12)14/h1-8H2
InChIKeyJUNSJEACIHGTLI-UHFFFAOYSA-N
MW309.15 g/mol
LogP2.13
Rot. Bonds4

About 1-(4-iodobutyl)azepane-2,7-dione

1-(4-iodobutyl)azepane-2,7-dione (PubChem CID 139913177) has the molecular formula C10H16INO2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 1-(4-iodobutyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(4-iodobutyl)azepane-2,7-dione
PubChem CID139913177
Molecular FormulaC10H16INO2
Molecular Weight309.15 g/mol
Exact Mass309.02
IUPAC Name1-(4-iodobutyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1CCCCI
InChIInChI=1S/C10H16INO2/c11-7-3-4-8-12-9(13)5-1-2-6-10(12)14/h1-8H2
InChIKeyJUNSJEACIHGTLI-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)azepane-2,7-dione
CID 43447536
1-(4-aminobutyl)piperidine-2,6-dione
CID 43447549
1-undecylpiperidine-2,6-dione
CID 91705281
1-[3-(dimethylamino)propyl]-azacyclononadecane-2,19-dione
CID 142676515
1-(5-iodopentyl)pyrrole-2,5-dione
CID 89213790
1-(3-azidopropyl)piperidine-2,6-dione
CID 61396596
1-(2-bromoethyl)piperidine-2,6-dione
CID 10943981
1-(3-chloropropyl)pyrrolidine-2,5-dione
CID 16788086
1-[3-(propan-2-ylamino)propyl]piperidine-2,6-dione
CID 61387967
1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione
CID 87475138
1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione
CID 21260045
1-[10-(dimethylamino)decyl]pyrrolidine-2,5-dione
CID 70504867

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodobutyl)azepane-2,7-dione?
The IUPAC name of 1-(4-iodobutyl)azepane-2,7-dione (CID 139913177) is 1-(4-iodobutyl)azepane-2,7-dione.
What is the SMILES notation for 1-(4-iodobutyl)azepane-2,7-dione?
The canonical SMILES for 1-(4-iodobutyl)azepane-2,7-dione is O=C1CCCCC(=O)N1CCCCI.
What is the InChIKey of 1-(4-iodobutyl)azepane-2,7-dione?
The InChIKey is JUNSJEACIHGTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16INO2/c11-7-3-4-8-12-9(13)5-1-2-6-10(12)14/h1-8H2.
What are the key properties of 1-(4-iodobutyl)azepane-2,7-dione?
1-(4-iodobutyl)azepane-2,7-dione has a molecular weight of 309.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodobutyl)azepane-2,7-dione is sourced from PubChem (CID 139913177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).