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

C15H18N2O5 — CID 4207089

IUPAC[2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c18-14(10-22-15(19)11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(20)21/h6-9,11H,1-5,10H2,(H,16,18)
InChIKeyQBCHBRAPFGVYCU-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.66
Rot. Bonds5

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

[2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 4207089) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID4207089
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c18-14(10-22-15(19)11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(20)21/h6-9,11H,1-5,10H2,(H,16,18)
InChIKeyQBCHBRAPFGVYCU-UHFFFAOYSA-N
XLogP2.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-Nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3491138
[1-(3-Nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3975552
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4187819
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 5049117
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 16340003
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 24686146
3-(4-Nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione
CID 155523449
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] acetate
CID 155530424
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
CID 155534653
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 155538412
1-hydroxy-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 155540510

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 4207089) is [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is QBCHBRAPFGVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(10-22-15(19)11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(20)21/h6-9,11H,1-5,10H2,(H,16,18).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(4-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.66, 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] cyclohexanecarboxylate is sourced from PubChem (CID 4207089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).