methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate

C13H14INO3 — CID 20832323

IUPACmethyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)Nc1cccc(C)c1I
InChIInChI=1S/C13H14INO3/c1-8-5-4-6-10(12(8)14)15-13(17)9(2)7-11(16)18-3/h4-7H,1-3H3,(H,15,17)/b9-7+
InChIKeyLMSVWEHBYRODEA-VQHVLOKHSA-N
MW359.16 g/mol
LogP2.66
Rot. Bonds3

About methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate

methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate (PubChem CID 20832323) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate
PubChem CID20832323
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Namemethyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)Nc1cccc(C)c1I
InChIInChI=1S/C13H14INO3/c1-8-5-4-6-10(12(8)14)15-13(17)9(2)7-11(16)18-3/h4-7H,1-3H3,(H,15,17)/b9-7+
InChIKeyLMSVWEHBYRODEA-VQHVLOKHSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate (CID 20832323) is methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate is COC(=O)/C=C(\C)C(=O)Nc1cccc(C)c1I.
What is the InChIKey of methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate?
The InChIKey is LMSVWEHBYRODEA-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14INO3/c1-8-5-4-6-10(12(8)14)15-13(17)9(2)7-11(16)18-3/h4-7H,1-3H3,(H,15,17)/b9-7+.
What are the key properties of methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate?
methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate has a molecular weight of 359.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 20832323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).