[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate

C16H13FN2O5 — CID 2506674

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C16H13FN2O5/c1-10-2-4-11(5-3-10)16(21)24-9-15(20)18-14-8-12(19(22)23)6-7-13(14)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyNCSMWFVWAAFFQR-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.84
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate (PubChem CID 2506674) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
PubChem CID2506674
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C16H13FN2O5/c1-10-2-4-11(5-3-10)16(21)24-9-15(20)18-14-8-12(19(22)23)6-7-13(14)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyNCSMWFVWAAFFQR-UHFFFAOYSA-N
XLogP2.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735431
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate (CID 2506674) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is NCSMWFVWAAFFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5/c1-10-2-4-11(5-3-10)16(21)24-9-15(20)18-14-8-12(19(22)23)6-7-13(14)17/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 332.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 2506674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).