methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate

C15H12BrClINO2 — CID 156822630

IUPACmethyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1CNc1cccc(Br)c1Cl
InChIInChI=1S/C15H12BrClINO2/c1-21-15(20)11-7-10(18)6-5-9(11)8-19-13-4-2-3-12(16)14(13)17/h2-7,19H,8H2,1H3
InChIKeyTYERPGRUMVWMTA-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.11
Rot. Bonds4

About methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate

methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate (PubChem CID 156822630) has the molecular formula C15H12BrClINO2 and a molecular weight of 480.53 g/mol. Its IUPAC name is methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate
PubChem CID156822630
Molecular FormulaC15H12BrClINO2
Molecular Weight480.53 g/mol
Exact Mass478.88
IUPAC Namemethyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1CNc1cccc(Br)c1Cl
InChIInChI=1S/C15H12BrClINO2/c1-21-15(20)11-7-10(18)6-5-9(11)8-19-13-4-2-3-12(16)14(13)17/h2-7,19H,8H2,1H3
InChIKeyTYERPGRUMVWMTA-UHFFFAOYSA-N
XLogP5.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
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 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate?
The IUPAC name of methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate (CID 156822630) is methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate.
What is the SMILES notation for methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate?
The canonical SMILES for methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate is COC(=O)c1cc(I)ccc1CNc1cccc(Br)c1Cl.
What is the InChIKey of methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate?
The InChIKey is TYERPGRUMVWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClINO2/c1-21-15(20)11-7-10(18)6-5-9(11)8-19-13-4-2-3-12(16)14(13)17/h2-7,19H,8H2,1H3.
What are the key properties of methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate?
methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate has a molecular weight of 480.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate is sourced from PubChem (CID 156822630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).