methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate

C15H13BrINO2 — CID 102766492

IUPACmethyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccccc2I)c(Br)c1
InChIInChI=1S/C15H13BrINO2/c1-20-15(19)10-6-7-11(12(16)8-10)9-18-14-5-3-2-4-13(14)17/h2-8,18H,9H2,1H3
InChIKeyHRCQZMAEOVCNJP-UHFFFAOYSA-N
MW446.08 g/mol
LogP4.45
Rot. Bonds4

About methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate

methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate (PubChem CID 102766492) has the molecular formula C15H13BrINO2 and a molecular weight of 446.08 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
PubChem CID102766492
Molecular FormulaC15H13BrINO2
Molecular Weight446.08 g/mol
Exact Mass444.92
IUPAC Namemethyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccccc2I)c(Br)c1
InChIInChI=1S/C15H13BrINO2/c1-20-15(19)10-6-7-11(12(16)8-10)9-18-14-5-3-2-4-13(14)17/h2-8,18H,9H2,1H3
InChIKeyHRCQZMAEOVCNJP-UHFFFAOYSA-N
XLogP4.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.08
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate (CID 102766492) is methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccccc2I)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate?
The InChIKey is HRCQZMAEOVCNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrINO2/c1-20-15(19)10-6-7-11(12(16)8-10)9-18-14-5-3-2-4-13(14)17/h2-8,18H,9H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate?
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate has a molecular weight of 446.08 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate is sourced from PubChem (CID 102766492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).