[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate

C16H9F2N3O5 — CID 7725827

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H9F2N3O5/c17-11-2-1-3-12(18)15(11)16(23)26-8-14(22)20-13-5-4-10(21(24)25)6-9(13)7-19/h1-6H,8H2,(H,20,22)
InChIKeyWKQAQOCQXLOUKW-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.54
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 7725827) has the molecular formula C16H9F2N3O5 and a molecular weight of 361.26 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID7725827
Molecular FormulaC16H9F2N3O5
Molecular Weight361.26 g/mol
Exact Mass361.05
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H9F2N3O5/c17-11-2-1-3-12(18)15(11)16(23)26-8-14(22)20-13-5-4-10(21(24)25)6-9(13)7-19/h1-6H,8H2,(H,20,22)
InChIKeyWKQAQOCQXLOUKW-UHFFFAOYSA-N
XLogP2.54
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.54
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

N-(2-cyano-4-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7434030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718394
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23761827

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate (CID 7725827) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is WKQAQOCQXLOUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O5/c17-11-2-1-3-12(18)15(11)16(23)26-8-14(22)20-13-5-4-10(21(24)25)6-9(13)7-19/h1-6H,8H2,(H,20,22).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 361.26 g/mol, XLogP of 2.54, 5 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] 2,6-difluorobenzoate is sourced from PubChem (CID 7725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).