[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate

C16H20N2O6 — CID 3960547

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O6/c1-23-12-7-8-13(14(9-12)18(21)22)17-15(19)10-24-16(20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19)
InChIKeyFANNHMFFWUOPRI-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.67
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 3960547) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID3960547
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O6/c1-23-12-7-8-13(14(9-12)18(21)22)17-15(19)10-24-16(20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19)
InChIKeyFANNHMFFWUOPRI-UHFFFAOYSA-N
XLogP2.67
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.67
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'}

Analyze [2-(4-methoxy-2-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-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 3960547) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate is COc1ccc(NC(=O)COC(=O)C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is FANNHMFFWUOPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-23-12-7-8-13(14(9-12)18(21)22)17-15(19)10-24-16(20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 3960547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).