3-iodocyclohexa-1,3-dien-1-amine

C6H8IN — CID 163710281

IUPAC3-iodocyclohexa-1,3-dien-1-amine
SMILESNC1=CC(I)=CCC1
InChIInChI=1S/C6H8IN/c7-5-2-1-3-6(8)4-5/h2,4H,1,3,8H2
InChIKeyKIPSLTIMMWOLPK-UHFFFAOYSA-N
MW221.04 g/mol
LogP1.94
Rot. Bonds

About 3-iodocyclohexa-1,3-dien-1-amine

3-iodocyclohexa-1,3-dien-1-amine (PubChem CID 163710281) has the molecular formula C6H8IN and a molecular weight of 221.04 g/mol. Its IUPAC name is 3-iodocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-iodocyclohexa-1,3-dien-1-amine
PubChem CID163710281
Molecular FormulaC6H8IN
Molecular Weight221.04 g/mol
Exact Mass220.97
IUPAC Name3-iodocyclohexa-1,3-dien-1-amine
SMILESNC1=CC(I)=CCC1
InChIInChI=1S/C6H8IN/c7-5-2-1-3-6(8)4-5/h2,4H,1,3,8H2
InChIKeyKIPSLTIMMWOLPK-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodocyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-iodocyclohexa-1,3-dien-1-amine (CID 163710281) is 3-iodocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-iodocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-iodocyclohexa-1,3-dien-1-amine is NC1=CC(I)=CCC1.
What is the InChIKey of 3-iodocyclohexa-1,3-dien-1-amine?
The InChIKey is KIPSLTIMMWOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN/c7-5-2-1-3-6(8)4-5/h2,4H,1,3,8H2.
What are the key properties of 3-iodocyclohexa-1,3-dien-1-amine?
3-iodocyclohexa-1,3-dien-1-amine has a molecular weight of 221.04 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).