methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate

C7H6BrIO2 — CID 142708648

IUPACmethyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate
SMILESCOC(=O)C1=IC=C(Br)C=C1
InChIInChI=1S/C7H6BrIO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
InChIKeyKTDRHFDOXASONI-UHFFFAOYSA-N
MW328.93 g/mol
LogP2.11
Rot. Bonds1

About methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate

methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate (PubChem CID 142708648) has the molecular formula C7H6BrIO2 and a molecular weight of 328.93 g/mol. Its IUPAC name is methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate
PubChem CID142708648
Molecular FormulaC7H6BrIO2
Molecular Weight328.93 g/mol
Exact Mass327.86
IUPAC Namemethyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate
SMILESCOC(=O)C1=IC=C(Br)C=C1
InChIInChI=1S/C7H6BrIO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
InChIKeyKTDRHFDOXASONI-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1λ3-ioda-3-azacyclohexa-2,4,6-triene-6-carboxylate
CID 142705607
methyl 6-bromo-1λ3-ioda-4-azacyclohexa-1,3,5-triene-2-carboxylate
CID 142732200
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-bromo-5-iodothiophene-3-carboxylate
CID 818873
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
trimethyl pyrrole-1,3,4-tricarboxylate
CID 91734196
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate?
The IUPAC name of methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate (CID 142708648) is methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate is COC(=O)C1=IC=C(Br)C=C1.
What is the InChIKey of methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate?
The InChIKey is KTDRHFDOXASONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3.
What are the key properties of methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate?
methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate has a molecular weight of 328.93 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1λ3-iodacyclohexa-1,3,5-triene-2-carboxylate is sourced from PubChem (CID 142708648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).