ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate

C12H9Cl2FN2O5 — CID 135758954

IUPACethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H9Cl2FN2O5/c1-2-22-12(19)6(4-16)11(18)5-3-7(15)9(14)10(8(5)13)17(20)21/h3-4,16,18H,2H2,1H3/b11-6+,16-4+
InChIKeyJQKCXUVGIGJNMO-XWRQRNCWSA-N
MW351.12 g/mol
LogP3.52
Rot. Bonds5

About ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate

ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate (PubChem CID 135758954) has the molecular formula C12H9Cl2FN2O5 and a molecular weight of 351.12 g/mol. Its IUPAC name is ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate
PubChem CID135758954
Molecular FormulaC12H9Cl2FN2O5
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Nameethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H9Cl2FN2O5/c1-2-22-12(19)6(4-16)11(18)5-3-7(15)9(14)10(8(5)13)17(20)21/h3-4,16,18H,2H2,1H3/b11-6+,16-4+
InChIKeyJQKCXUVGIGJNMO-XWRQRNCWSA-N
XLogP3.52
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate (CID 135758954) is ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate is [H]/N=C/C(C(=O)OCC)=C(\O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate?
The InChIKey is JQKCXUVGIGJNMO-XWRQRNCWSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O5/c1-2-22-12(19)6(4-16)11(18)5-3-7(15)9(14)10(8(5)13)17(20)21/h3-4,16,18H,2H2,1H3/b11-6+,16-4+.
What are the key properties of ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate?
ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate has a molecular weight of 351.12 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-methanimidoylprop-2-enoate is sourced from PubChem (CID 135758954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).