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

C13H14INO3 — CID 5469949

IUPACmethyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)N(C)c1ccccc1I
InChIInChI=1S/C13H14INO3/c1-9(8-12(16)18-3)13(17)15(2)11-7-5-4-6-10(11)14/h4-8H,1-3H3/b9-8+
InChIKeyCJFVBTXRFGQXTK-CMDGGOBGSA-N
MW359.16 g/mol
LogP2.37
Rot. Bonds3

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

methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate (PubChem CID 5469949) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate
PubChem CID5469949
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Namemethyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)N(C)c1ccccc1I
InChIInChI=1S/C13H14INO3/c1-9(8-12(16)18-3)13(17)15(2)11-7-5-4-6-10(11)14/h4-8H,1-3H3/b9-8+
InChIKeyCJFVBTXRFGQXTK-CMDGGOBGSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
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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Related Compounds

(E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoic acid
CID 5469950
N-(2-iodophenyl)-N-methylbut-2-enamide
CID 71427482
methyl 3-(2-iodoanilino)but-2-enoate
CID 71340649
N-(2-iodophenyl)-N-methyl-2-phenylprop-2-enamide
CID 122384711
N-(2-iodophenyl)-N-methylpropanamide
CID 15063897
N-(2-iodophenyl)-N,2-dimethylpropanamide
CID 11483497
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate
CID 42638540
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl (E)-4-(2-iodo-3-methylanilino)-3-methyl-4-oxobut-2-enoate
CID 20832323
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl (E)-3-(2-hydroxyphenyl)but-2-enoate
CID 59078190

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate (CID 5469949) is methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate is COC(=O)/C=C(\C)C(=O)N(C)c1ccccc1I.
What is the InChIKey of methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate?
The InChIKey is CJFVBTXRFGQXTK-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14INO3/c1-9(8-12(16)18-3)13(17)15(2)11-7-5-4-6-10(11)14/h4-8H,1-3H3/b9-8+.
What are the key properties of methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate?
methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate has a molecular weight of 359.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 5469949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).