ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate

C14H14ClIN2O6 — CID 159851693

IUPACethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
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/h5-7,19-20H,2-4H2,1H3/b13-10?,17-7+
InChIKeyZMDABOFGMSOTGJ-OHBBETJKSA-N
MW468.63 g/mol
LogP2.75
Rot. Bonds7

About ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate

ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate (PubChem CID 159851693) 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)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
PubChem CID159851693
Molecular FormulaC14H14ClIN2O6
Molecular Weight468.63 g/mol
Exact Mass467.96
IUPAC Nameethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
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/h5-7,19-20H,2-4H2,1H3/b13-10?,17-7+
InChIKeyZMDABOFGMSOTGJ-OHBBETJKSA-N
XLogP2.75
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
CID 135468704
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
1-(2-chloro-5-iodo-3-nitrosophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-en-1-one
CID 173487741
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135802217
ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate
CID 136882541
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate (CID 159851693) is ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate 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)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate?
The InChIKey is ZMDABOFGMSOTGJ-OHBBETJKSA-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/h5-7,19-20H,2-4H2,1H3/b13-10?,17-7+.
What are the key properties of ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate?
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate has a molecular weight of 468.63 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 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)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate is sourced from PubChem (CID 159851693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).