[2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate

C15H18N2O5 — CID 3491138

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESO=C(COC(=O)CC1CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18)
InChIKeyTYCGRMMMAJJEQX-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.66
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate

[2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate (PubChem CID 3491138) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
PubChem CID3491138
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESO=C(COC(=O)CC1CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18)
InChIKeyTYCGRMMMAJJEQX-UHFFFAOYSA-N
XLogP2.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.66
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-Methyl-6-nitroanilino)-2-oxoethyl] oxolane-2-carboxylate
CID 16328184
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 5049117
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] acetate
CID 155530424
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] propanoate
CID 155551526
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2436526
[2-(3-Fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2480700
[2-(4-Nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3432038
[2-(2-Nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4603049
[2-(2-Nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 5014506
[2-(4,5-Dimethyl-2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8234051
[1-(3-Nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 4087340

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate (CID 3491138) is [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate is O=C(COC(=O)CC1CCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The InChIKey is TYCGRMMMAJJEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate has a molecular weight of 306.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate is sourced from PubChem (CID 3491138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).