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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Related Compounds

methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate
CID 142708648
methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate
CID 142705607
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate
CID 125421315
methyl 5-bromo-6-methoxypyridine-2-carboxylate
CID 46311222
methyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311220
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 5-bromopyridine-2-carboxylate
CID 7016458

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).