[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate

C14H16N2O5 — CID 8020396

IUPAC[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
SMILESO=C(COC(=O)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O5/c17-13(9-21-14(18)10-3-1-2-4-10)15-11-5-7-12(8-6-11)16(19)20/h5-8,10H,1-4,9H2,(H,15,17)
InChIKeyCJDXXPXUYUCQTI-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.27
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate

[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate (PubChem CID 8020396) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
PubChem CID8020396
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
SMILESO=C(COC(=O)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O5/c17-13(9-21-14(18)10-3-1-2-4-10)15-11-5-7-12(8-6-11)16(19)20/h5-8,10H,1-4,9H2,(H,15,17)
InChIKeyCJDXXPXUYUCQTI-UHFFFAOYSA-N
XLogP2.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.27
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-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717400
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846893
methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672
[2-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739342
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174563
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932978
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate (CID 8020396) is [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate is O=C(COC(=O)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate?
The InChIKey is CJDXXPXUYUCQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(9-21-14(18)10-3-1-2-4-10)15-11-5-7-12(8-6-11)16(19)20/h5-8,10H,1-4,9H2,(H,15,17).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate?
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate has a molecular weight of 292.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate is sourced from PubChem (CID 8020396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).