[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate

C15H17FN2O5 — CID 2436526

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H17FN2O5/c16-12-7-6-11(18(21)22)8-13(12)17-14(19)9-23-15(20)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,17,19)
InChIKeyVYQIPBGWKATTOI-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.80
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2436526) has the molecular formula C15H17FN2O5 and a molecular weight of 324.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2436526
Molecular FormulaC15H17FN2O5
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H17FN2O5/c16-12-7-6-11(18(21)22)8-13(12)17-14(19)9-23-15(20)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,17,19)
InChIKeyVYQIPBGWKATTOI-UHFFFAOYSA-N
XLogP2.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.80
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'}

Analyze [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2436526) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is VYQIPBGWKATTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O5/c16-12-7-6-11(18(21)22)8-13(12)17-14(19)9-23-15(20)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,17,19).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 324.31 g/mol, XLogP of 2.80, 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] cyclohexanecarboxylate is sourced from PubChem (CID 2436526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).