(E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide

C11H10BrI2NO — CID 88726375

IUPAC(E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccccc1CNC(=O)/C(I)=C(/Br)I
InChIInChI=1S/C11H10BrI2NO/c1-7-4-2-3-5-8(7)6-15-11(16)9(13)10(12)14/h2-5H,6H2,1H3,(H,15,16)/b10-9+
InChIKeyWLGHDBFETRBTRG-MDZDMXLPSA-N
MW505.92 g/mol
LogP4.05
Rot. Bonds3

About (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide

(E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide (PubChem CID 88726375) has the molecular formula C11H10BrI2NO and a molecular weight of 505.92 g/mol. Its IUPAC name is (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide
PubChem CID88726375
Molecular FormulaC11H10BrI2NO
Molecular Weight505.92 g/mol
Exact Mass504.80
IUPAC Name(E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccccc1CNC(=O)/C(I)=C(/Br)I
InChIInChI=1S/C11H10BrI2NO/c1-7-4-2-3-5-8(7)6-15-11(16)9(13)10(12)14/h2-5H,6H2,1H3,(H,15,16)/b10-9+
InChIKeyWLGHDBFETRBTRG-MDZDMXLPSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-N'-phenyloxamide
CID 2174485
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
[2-(methylamino)-2-oxoethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8772697
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-(4-acetylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]-2-oxoacetamide
CID 108984475
N'-butan-2-yl-N-[(2-methylphenyl)methyl]oxamide
CID 17201961
(2-methylphenyl)methylthiourea
CID 18399980
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
N'-(2-chlorophenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 2174333
3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 110755430

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide (CID 88726375) is (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide is Cc1ccccc1CNC(=O)/C(I)=C(/Br)I.
What is the InChIKey of (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide?
The InChIKey is WLGHDBFETRBTRG-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H10BrI2NO/c1-7-4-2-3-5-8(7)6-15-11(16)9(13)10(12)14/h2-5H,6H2,1H3,(H,15,16)/b10-9+.
What are the key properties of (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide?
(E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide has a molecular weight of 505.92 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-2,3-diiodo-N-[(2-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 88726375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).