6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid

C7H8INO2 — CID 22503897

IUPAC6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(I)C=CC=CC1C(=O)O
InChIInChI=1S/C7H8INO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,9H2,(H,10,11)
InChIKeyXYHYXRUSEJRIRZ-UHFFFAOYSA-N
MW265.05 g/mol
LogP0.90
Rot. Bonds1

About 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid

6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22503897) has the molecular formula C7H8INO2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22503897
Molecular FormulaC7H8INO2
Molecular Weight265.05 g/mol
Exact Mass264.96
IUPAC Name6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(I)C=CC=CC1C(=O)O
InChIInChI=1S/C7H8INO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,9H2,(H,10,11)
InChIKeyXYHYXRUSEJRIRZ-UHFFFAOYSA-N
XLogP0.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid (CID 22503897) is 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid is NC1(I)C=CC=CC1C(=O)O.
What is the InChIKey of 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XYHYXRUSEJRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,9H2,(H,10,11).
What are the key properties of 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid?
6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 265.05 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-iodocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22503897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).