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

C6H8IN — CID 129065534

IUPAC2-iodocyclohexa-1,3-dien-1-amine
SMILESNC1=C(I)C=CCC1
InChIInChI=1S/C6H8IN/c7-5-3-1-2-4-6(5)8/h1,3H,2,4,8H2
InChIKeyYCKYWBCIJOUKSA-UHFFFAOYSA-N
MW221.04 g/mol
LogP1.94
Rot. Bonds

About 2-iodocyclohexa-1,3-dien-1-amine

2-iodocyclohexa-1,3-dien-1-amine (PubChem CID 129065534) has the molecular formula C6H8IN and a molecular weight of 221.04 g/mol. Its IUPAC name is 2-iodocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-iodocyclohexa-1,3-dien-1-amine
PubChem CID129065534
Molecular FormulaC6H8IN
Molecular Weight221.04 g/mol
Exact Mass220.97
IUPAC Name2-iodocyclohexa-1,3-dien-1-amine
SMILESNC1=C(I)C=CCC1
InChIInChI=1S/C6H8IN/c7-5-3-1-2-4-6(5)8/h1,3H,2,4,8H2
InChIKeyYCKYWBCIJOUKSA-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 2-iodocyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-iodocyclohexa-1,3-dien-1-amine (CID 129065534) is 2-iodocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-iodocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-iodocyclohexa-1,3-dien-1-amine is NC1=C(I)C=CCC1.
What is the InChIKey of 2-iodocyclohexa-1,3-dien-1-amine?
The InChIKey is YCKYWBCIJOUKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN/c7-5-3-1-2-4-6(5)8/h1,3H,2,4,8H2.
What are the key properties of 2-iodocyclohexa-1,3-dien-1-amine?
2-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 2-iodocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129065534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).