[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C17H11ClFN3O5 — CID 7718394

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H11ClFN3O5/c18-13-2-1-3-14(19)12(13)7-17(24)27-9-16(23)21-15-5-4-11(22(25)26)6-10(15)8-20/h1-6H,7,9H2,(H,21,23)
InChIKeySZBQITHRSGAOOV-UHFFFAOYSA-N
MW391.74 g/mol
LogP2.98
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718394) has the molecular formula C17H11ClFN3O5 and a molecular weight of 391.74 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718394
Molecular FormulaC17H11ClFN3O5
Molecular Weight391.74 g/mol
Exact Mass391.04
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H11ClFN3O5/c18-13-2-1-3-14(19)12(13)7-17(24)27-9-16(23)21-15-5-4-11(22(25)26)6-10(15)8-20/h1-6H,7,9H2,(H,21,23)
InChIKeySZBQITHRSGAOOV-UHFFFAOYSA-N
XLogP2.98
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718199
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
N-(2-cyano-4-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7434030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
methyl 2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7718380
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718355
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718394) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is SZBQITHRSGAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O5/c18-13-2-1-3-14(19)12(13)7-17(24)27-9-16(23)21-15-5-4-11(22(25)26)6-10(15)8-20/h1-6H,7,9H2,(H,21,23).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 391.74 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).