methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate

C6H6INO2 — CID 142705607

IUPACmethyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate
SMILESCOC(=O)C1=IC=NC=C1
InChIInChI=1S/C6H6INO2/c1-10-6(9)5-2-3-8-4-7-5/h2-4H,1H3
InChIKeyWRLSBXQAHFUKOE-UHFFFAOYSA-N
MW251.02 g/mol
LogP0.86
Rot. Bonds1

About methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate

methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate (PubChem CID 142705607) has the molecular formula C6H6INO2 and a molecular weight of 251.02 g/mol. Its IUPAC name is methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate
PubChem CID142705607
Molecular FormulaC6H6INO2
Molecular Weight251.02 g/mol
Exact Mass250.94
IUPAC Namemethyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate
SMILESCOC(=O)C1=IC=NC=C1
InChIInChI=1S/C6H6INO2/c1-10-6(9)5-2-3-8-4-7-5/h2-4H,1H3
InChIKeyWRLSBXQAHFUKOE-UHFFFAOYSA-N
XLogP0.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.02
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate?
The IUPAC name of methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate (CID 142705607) is methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate.
What is the SMILES notation for methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate?
The canonical SMILES for methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate is COC(=O)C1=IC=NC=C1.
What is the InChIKey of methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate?
The InChIKey is WRLSBXQAHFUKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO2/c1-10-6(9)5-2-3-8-4-7-5/h2-4H,1H3.
What are the key properties of methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate?
methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate has a molecular weight of 251.02 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate is sourced from PubChem (CID 142705607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).