ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate

C11H12INO2 — CID 167433759

IUPACethyl 3-amino-3-(4-iodophenyl)prop-2-enoate
SMILESCCOC(=O)C=C(N)c1ccc(I)cc1
InChIInChI=1S/C11H12INO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7H,2,13H2,1H3
InChIKeyGZXYAIAVSGEDML-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.15
Rot. Bonds3

About ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate

ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate (PubChem CID 167433759) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(4-iodophenyl)prop-2-enoate
PubChem CID167433759
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Nameethyl 3-amino-3-(4-iodophenyl)prop-2-enoate
SMILESCCOC(=O)C=C(N)c1ccc(I)cc1
InChIInChI=1S/C11H12INO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7H,2,13H2,1H3
InChIKeyGZXYAIAVSGEDML-UHFFFAOYSA-N
XLogP2.15
TPSA52.32 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 ≤ 52.15
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

Ethyl 4-aminocinnamate
CID 736317
Ethyl (2z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 10632495
hydrocinnamic acid, alpha-(ethoxyhydroxymethylene)-beta-oxo-, ethyl ester, beta-oxime, sodium salt
CID 23667633
Ethyl 3-(4-aminophenyl)acrylate
CID 97826
(Z)-3-Amino-3-phenyl-acrylic acid ethyl ester
CID 6287361
(z)-Ethyl 3-(benzylamino)but-2-enoate
CID 11117536
Ethyl 3-(3-aminophenyl)acrylate
CID 5355747
(Z)-methyl 3-amino-3-(4-fluorophenyl)acrylate
CID 22004895
Phenamacril
CID 66655715
2-Methyl-4-phenyl-6H-1,3-oxazin-6-one
CID 296857
Ethyl 5-oxo-3-phenyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 13809574
Ethyl 3-benzylamino-2-butenoate
CID 563425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate (CID 167433759) is ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate is CCOC(=O)C=C(N)c1ccc(I)cc1.
What is the InChIKey of ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate?
The InChIKey is GZXYAIAVSGEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7H,2,13H2,1H3.
What are the key properties of ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate?
ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate has a molecular weight of 317.13 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(4-iodophenyl)prop-2-enoate is sourced from PubChem (CID 167433759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).