1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine

C6H6IN — CID 176539580

IUPAC1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine
SMILESNC1=CC=C=IC=C1
InChIInChI=1S/C6H6IN/c8-6-2-1-4-7-5-3-6/h1-3,5H,8H2
InChIKeyBSKTZIWZNNSPEK-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.28
Rot. Bonds

About 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine

1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine (PubChem CID 176539580) has the molecular formula C6H6IN and a molecular weight of 219.03 g/mol. Its IUPAC name is 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine.

Molecular Properties

Compound Name1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine
PubChem CID176539580
Molecular FormulaC6H6IN
Molecular Weight219.03 g/mol
Exact Mass218.95
IUPAC Name1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine
SMILESNC1=CC=C=IC=C1
InChIInChI=1S/C6H6IN/c8-6-2-1-4-7-5-3-6/h1-3,5H,8H2
InChIKeyBSKTZIWZNNSPEK-UHFFFAOYSA-N
XLogP1.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.28
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 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine?
The IUPAC name of 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine (CID 176539580) is 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine.
What is the SMILES notation for 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine?
The canonical SMILES for 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine is NC1=CC=C=IC=C1.
What is the InChIKey of 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine?
The InChIKey is BSKTZIWZNNSPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN/c8-6-2-1-4-7-5-3-6/h1-3,5H,8H2.
What are the key properties of 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine?
1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine has a molecular weight of 219.03 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ3-iodacyclohepta-2,4,6,7-tetraen-4-amine is sourced from PubChem (CID 176539580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).