[1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

C16H20N2O5 — CID 4087340

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCC(OC(=O)C1CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-11(23-16(20)12-6-3-2-4-7-12)15(19)17-13-8-5-9-14(10-13)18(21)22/h5,8-12H,2-4,6-7H2,1H3,(H,17,19)
InChIKeyQYPUPJGAFIUEEM-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.05
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (PubChem CID 4087340) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
PubChem CID4087340
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCC(OC(=O)C1CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-11(23-16(20)12-6-3-2-4-7-12)15(19)17-13-8-5-9-14(10-13)18(21)22/h5,8-12H,2-4,6-7H2,1H3,(H,17,19)
InChIKeyQYPUPJGAFIUEEM-UHFFFAOYSA-N
XLogP3.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.05
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
N-(2-methyl-3-nitrophenyl)tetrahydro-2-furancarboxamide
CID 2947796
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4187819
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 16340003
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 24686146
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] acetate
CID 155530424
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
CID 155534653
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] formate
CID 155546440
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] propanoate
CID 155551526

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (CID 4087340) is [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The InChIKey is QYPUPJGAFIUEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11(23-16(20)12-6-3-2-4-7-12)15(19)17-13-8-5-9-14(10-13)18(21)22/h5,8-12H,2-4,6-7H2,1H3,(H,17,19).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate has a molecular weight of 320.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 4087340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).