methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate

C14H11Cl2FN2O5 — CID 135475707

IUPACmethyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(/C=N/C1CC1)=C(/O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H11Cl2FN2O5/c1-24-14(21)8(5-18-6-2-3-6)13(20)7-4-9(17)11(16)12(10(7)15)19(22)23/h4-6,20H,2-3H2,1H3/b13-8+,18-5+
InChIKeyFQDPKADFSVBMNN-BNKQILTNSA-N
MW377.16 g/mol
LogP3.72
Rot. Bonds5

About methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate

methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate (PubChem CID 135475707) has the molecular formula C14H11Cl2FN2O5 and a molecular weight of 377.16 g/mol. Its IUPAC name is methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
PubChem CID135475707
Molecular FormulaC14H11Cl2FN2O5
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Namemethyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(/C=N/C1CC1)=C(/O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H11Cl2FN2O5/c1-24-14(21)8(5-18-6-2-3-6)13(20)7-4-9(17)11(16)12(10(7)15)19(22)23/h4-6,20H,2-3H2,1H3/b13-8+,18-5+
InChIKeyFQDPKADFSVBMNN-BNKQILTNSA-N
XLogP3.72
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 53.72
H-Bond Donors ≤ 51
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 methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate (CID 135475707) is methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate is COC(=O)C(/C=N/C1CC1)=C(/O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is FQDPKADFSVBMNN-BNKQILTNSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O5/c1-24-14(21)8(5-18-6-2-3-6)13(20)7-4-9(17)11(16)12(10(7)15)19(22)23/h4-6,20H,2-3H2,1H3/b13-8+,18-5+.
What are the key properties of methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 377.16 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135475707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).