methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate

C12H14INO2 — CID 103236996

IUPACmethyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccccc1I
InChIInChI=1S/C12H14INO2/c1-9(12(15)16-2)7-8-14-11-6-4-3-5-10(11)13/h3-7,14H,8H2,1-2H3/b9-7+
InChIKeyFFTQAAWFKXPPPO-VQHVLOKHSA-N
MW331.15 g/mol
LogP2.82
Rot. Bonds4

About methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate

methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate (PubChem CID 103236996) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
PubChem CID103236996
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Namemethyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccccc1I
InChIInChI=1S/C12H14INO2/c1-9(12(15)16-2)7-8-14-11-6-4-3-5-10(11)13/h3-7,14H,8H2,1-2H3/b9-7+
InChIKeyFFTQAAWFKXPPPO-VQHVLOKHSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.82
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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Related Compounds

methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
4-(2-iodoanilino)butan-2-one
CID 71353813
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate (CID 103236996) is methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1ccccc1I.
What is the InChIKey of methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate?
The InChIKey is FFTQAAWFKXPPPO-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14INO2/c1-9(12(15)16-2)7-8-14-11-6-4-3-5-10(11)13/h3-7,14H,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate?
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate has a molecular weight of 331.15 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103236996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).