ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate

C17H14ClFN4O5 — CID 135543738

IUPACethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C17H14ClFN4O5/c1-2-28-17(25)16(24)20-15(11-5-3-4-6-12(11)19)22-21-13-9-10(18)7-8-14(13)23(26)27/h3-9,21H,2H2,1H3,(H,20,22,24)
InChIKeyLPKDHWJEBOSRQJ-UHFFFAOYSA-N
MW408.77 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate

ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate (PubChem CID 135543738) has the molecular formula C17H14ClFN4O5 and a molecular weight of 408.77 g/mol. Its IUPAC name is ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate
PubChem CID135543738
Molecular FormulaC17H14ClFN4O5
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC Nameethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C17H14ClFN4O5/c1-2-28-17(25)16(24)20-15(11-5-3-4-6-12(11)19)22-21-13-9-10(18)7-8-14(13)23(26)27/h3-9,21H,2H2,1H3,(H,20,22,24)
InChIKeyLPKDHWJEBOSRQJ-UHFFFAOYSA-N
XLogP2.84
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N'-(5-chloro-2-nitroanilino)-2-fluorobenzenecarboximidamide
CID 10244793
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ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
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ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990445
N-(5-chloro-2-nitrophenyl)-2,6-difluorobenzamide
CID 69363833
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
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CID 2590130
ethyl (2Z)-2-[(2-fluoro-5-methylphenyl)hydrazinylidene]propanoate
CID 87824390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate (CID 135543738) is ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate?
The InChIKey is LPKDHWJEBOSRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O5/c1-2-28-17(25)16(24)20-15(11-5-3-4-6-12(11)19)22-21-13-9-10(18)7-8-14(13)23(26)27/h3-9,21H,2H2,1H3,(H,20,22,24).
What are the key properties of ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate?
ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate has a molecular weight of 408.77 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate is sourced from PubChem (CID 135543738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).