methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate

C6H5BrINO2 — CID 142732200

IUPACmethyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate
SMILESCOC(=O)C1=IC(Br)=CN=C1
InChIInChI=1S/C6H5BrINO2/c1-11-6(10)4-2-9-3-5(7)8-4/h2-3H,1H3
InChIKeyWDRRFUGYPJTWES-UHFFFAOYSA-N
MW329.92 g/mol
LogP1.58
Rot. Bonds1

About methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate

methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate (PubChem CID 142732200) has the molecular formula C6H5BrINO2 and a molecular weight of 329.92 g/mol. Its IUPAC name is methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate
PubChem CID142732200
Molecular FormulaC6H5BrINO2
Molecular Weight329.92 g/mol
Exact Mass328.85
IUPAC Namemethyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate
SMILESCOC(=O)C1=IC(Br)=CN=C1
InChIInChI=1S/C6H5BrINO2/c1-11-6(10)4-2-9-3-5(7)8-4/h2-3H,1H3
InChIKeyWDRRFUGYPJTWES-UHFFFAOYSA-N
XLogP1.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.92
LogP ≤ 51.58
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 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate?
The IUPAC name of methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate (CID 142732200) is methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate is COC(=O)C1=IC(Br)=CN=C1.
What is the InChIKey of methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate?
The InChIKey is WDRRFUGYPJTWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrINO2/c1-11-6(10)4-2-9-3-5(7)8-4/h2-3H,1H3.
What are the key properties of methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate?
methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate has a molecular weight of 329.92 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate is sourced from PubChem (CID 142732200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).