[6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite

C9H12INO2 — CID 138598755

IUPAC[6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite
SMILESCOC1=CC=C(OI)CC(CN)=C1
InChIInChI=1S/C9H12INO2/c1-12-8-2-3-9(13-10)5-7(4-8)6-11/h2-4H,5-6,11H2,1H3
InChIKeyHJXQUNDYVCBING-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.06
Rot. Bonds3

About [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite

[6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite (PubChem CID 138598755) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite.

Molecular Properties

Compound Name[6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite
PubChem CID138598755
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Name[6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite
SMILESCOC1=CC=C(OI)CC(CN)=C1
InChIInChI=1S/C9H12INO2/c1-12-8-2-3-9(13-10)5-7(4-8)6-11/h2-4H,5-6,11H2,1H3
InChIKeyHJXQUNDYVCBING-UHFFFAOYSA-N
XLogP2.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite?
The IUPAC name of [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite (CID 138598755) is [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite.
What is the SMILES notation for [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite?
The canonical SMILES for [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite is COC1=CC=C(OI)CC(CN)=C1.
What is the InChIKey of [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite?
The InChIKey is HJXQUNDYVCBING-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO2/c1-12-8-2-3-9(13-10)5-7(4-8)6-11/h2-4H,5-6,11H2,1H3.
What are the key properties of [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite?
[6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite has a molecular weight of 293.10 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite is sourced from PubChem (CID 138598755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).