methyl 3-(2-iodoanilino)but-2-enoate

C11H12INO2 — CID 71340649

IUPACmethyl 3-(2-iodoanilino)but-2-enoate
SMILESCOC(=O)C=C(C)Nc1ccccc1I
InChIInChI=1S/C11H12INO2/c1-8(7-11(14)15-2)13-10-6-4-3-5-9(10)12/h3-7,13H,1-2H3
InChIKeyFIIIRCYCDMHVIZ-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.78
Rot. Bonds3

About methyl 3-(2-iodoanilino)but-2-enoate

methyl 3-(2-iodoanilino)but-2-enoate (PubChem CID 71340649) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is methyl 3-(2-iodoanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-iodoanilino)but-2-enoate
PubChem CID71340649
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Namemethyl 3-(2-iodoanilino)but-2-enoate
SMILESCOC(=O)C=C(C)Nc1ccccc1I
InChIInChI=1S/C11H12INO2/c1-8(7-11(14)15-2)13-10-6-4-3-5-9(10)12/h3-7,13H,1-2H3
InChIKeyFIIIRCYCDMHVIZ-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.78
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

CID 53741
CID 53741
CID 5907279
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CID 4140507
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CID 5368832
CID 5368832
CID 6249416
CID 6249416
CID 5712337
CID 5712337
CID 5708448
CID 5708448
CID 6914717
CID 6914717
CID 89645
CID 89645
CID 735753
CID 735753
CID 5399016
CID 5399016
CID 6001964
CID 6001964

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodoanilino)but-2-enoate?
The IUPAC name of methyl 3-(2-iodoanilino)but-2-enoate (CID 71340649) is methyl 3-(2-iodoanilino)but-2-enoate.
What is the SMILES notation for methyl 3-(2-iodoanilino)but-2-enoate?
The canonical SMILES for methyl 3-(2-iodoanilino)but-2-enoate is COC(=O)C=C(C)Nc1ccccc1I.
What is the InChIKey of methyl 3-(2-iodoanilino)but-2-enoate?
The InChIKey is FIIIRCYCDMHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c1-8(7-11(14)15-2)13-10-6-4-3-5-9(10)12/h3-7,13H,1-2H3.
What are the key properties of methyl 3-(2-iodoanilino)but-2-enoate?
methyl 3-(2-iodoanilino)but-2-enoate has a molecular weight of 317.13 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-iodoanilino)but-2-enoate is sourced from PubChem (CID 71340649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).