6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide

C7H7BrINO — CID 139434519

IUPAC6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Br)I
InChIInChI=1S/C7H7BrINO/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H2,10,11)
InChIKeyYKHZDLJJVABUCI-UHFFFAOYSA-N
MW327.95 g/mol
LogP1.74
Rot. Bonds1

About 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide

6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide (PubChem CID 139434519) has the molecular formula C7H7BrINO and a molecular weight of 327.95 g/mol. Its IUPAC name is 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide
PubChem CID139434519
Molecular FormulaC7H7BrINO
Molecular Weight327.95 g/mol
Exact Mass326.88
IUPAC Name6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Br)I
InChIInChI=1S/C7H7BrINO/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H2,10,11)
InChIKeyYKHZDLJJVABUCI-UHFFFAOYSA-N
XLogP1.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.95
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide (CID 139434519) is 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Br)I.
What is the InChIKey of 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is YKHZDLJJVABUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrINO/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H2,10,11).
What are the key properties of 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide?
6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 327.95 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 139434519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).