ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate

C14H14ClIN2O6 — CID 90696694

IUPACethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/CCO)C(=O)c1cc(I)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H14ClIN2O6/c1-2-24-14(21)10(7-17-3-4-19)13(20)9-5-8(16)6-11(12(9)15)18(22)23/h5-7,10,19H,2-4H2,1H3/b17-7+
InChIKeyLSTYOLXRFRVQOT-REZTVBANSA-N
MW468.63 g/mol
LogP2.28
Rot. Bonds8

About ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate

ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate (PubChem CID 90696694) has the molecular formula C14H14ClIN2O6 and a molecular weight of 468.63 g/mol. Its IUPAC name is ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
PubChem CID90696694
Molecular FormulaC14H14ClIN2O6
Molecular Weight468.63 g/mol
Exact Mass467.96
IUPAC Nameethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/CCO)C(=O)c1cc(I)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H14ClIN2O6/c1-2-24-14(21)10(7-17-3-4-19)13(20)9-5-8(16)6-11(12(9)15)18(22)23/h5-7,10,19H,2-4H2,1H3/b17-7+
InChIKeyLSTYOLXRFRVQOT-REZTVBANSA-N
XLogP2.28
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate (CID 90696694) is ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate is CCOC(=O)C(/C=N/CCO)C(=O)c1cc(I)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
The InChIKey is LSTYOLXRFRVQOT-REZTVBANSA-N. The full InChI is InChI=1S/C14H14ClIN2O6/c1-2-24-14(21)10(7-17-3-4-19)13(20)9-5-8(16)6-11(12(9)15)18(22)23/h5-7,10,19H,2-4H2,1H3/b17-7+.
What are the key properties of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate has a molecular weight of 468.63 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate is sourced from PubChem (CID 90696694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).