4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate

C17H18ClN3O4S — CID 7607445

IUPAC4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/C[C@H](c2cccs2)[NH+]2CCOCC2)c1[O-]
InChIInChI=1S/C17H18ClN3O4S/c18-13-8-12(17(22)14(9-13)21(23)24)10-19-11-15(16-2-1-7-26-16)20-3-5-25-6-4-20/h1-2,7-10,15,22H,3-6,11H2/b19-10+/t15-/m1/s1
InChIKeyXDVHSIFWAQLJNU-GDXCHIGESA-N
MW395.87 g/mol
LogP1.46
Rot. Bonds6

About 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate (PubChem CID 7607445) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate
PubChem CID7607445
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/C[C@H](c2cccs2)[NH+]2CCOCC2)c1[O-]
InChIInChI=1S/C17H18ClN3O4S/c18-13-8-12(17(22)14(9-13)21(23)24)10-19-11-15(16-2-1-7-26-16)20-3-5-25-6-4-20/h1-2,7-10,15,22H,3-6,11H2/b19-10+/t15-/m1/s1
InChIKeyXDVHSIFWAQLJNU-GDXCHIGESA-N
XLogP1.46
TPSA92.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758214
4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
CID 135758237
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
CID 7606115
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
CID 6910208
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate (CID 7607445) is 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/C[C@H](c2cccs2)[NH+]2CCOCC2)c1[O-].
What is the InChIKey of 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate?
The InChIKey is XDVHSIFWAQLJNU-GDXCHIGESA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-13-8-12(17(22)14(9-13)21(23)24)10-19-11-15(16-2-1-7-26-16)20-3-5-25-6-4-20/h1-2,7-10,15,22H,3-6,11H2/b19-10+/t15-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate has a molecular weight of 395.87 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7607445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).