[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C17H12FN3O6 — CID 7490761

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(F)c1
InChIInChI=1S/C17H12FN3O6/c1-26-12-3-4-13(14(18)7-12)17(23)27-9-16(22)20-15-5-2-11(21(24)25)6-10(15)8-19/h2-7H,9H2,1H3,(H,20,22)
InChIKeyOFQFPCRGHIPBFQ-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.41
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 7490761) has the molecular formula C17H12FN3O6 and a molecular weight of 373.30 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID7490761
Molecular FormulaC17H12FN3O6
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(F)c1
InChIInChI=1S/C17H12FN3O6/c1-26-12-3-4-13(14(18)7-12)17(23)27-9-16(22)20-15-5-2-11(21(24)25)6-10(15)8-19/h2-7H,9H2,1H3,(H,20,22)
InChIKeyOFQFPCRGHIPBFQ-UHFFFAOYSA-N
XLogP2.41
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506245
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 7490761) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(F)c1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is OFQFPCRGHIPBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O6/c1-26-12-3-4-13(14(18)7-12)17(23)27-9-16(22)20-15-5-2-11(21(24)25)6-10(15)8-19/h2-7H,9H2,1H3,(H,20,22).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 373.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7490761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).