[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate

C16H17N3O5 — CID 5049117

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1CCCC1
InChIInChI=1S/C16H17N3O5/c17-9-12-8-13(19(22)23)5-6-14(12)18-15(20)10-24-16(21)7-11-3-1-2-4-11/h5-6,8,11H,1-4,7,10H2,(H,18,20)
InChIKeyIPWBJEFTXRKZPU-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.53
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate (PubChem CID 5049117) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
PubChem CID5049117
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1CCCC1
InChIInChI=1S/C16H17N3O5/c17-9-12-8-13(19(22)23)5-6-14(12)18-15(20)10-24-16(21)7-11-3-1-2-4-11/h5-6,8,11H,1-4,7,10H2,(H,18,20)
InChIKeyIPWBJEFTXRKZPU-UHFFFAOYSA-N
XLogP2.53
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.53
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'}

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Related Compounds

[2-(2-Nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3491138
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] butanoate
CID 4615121
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[2-(2-Cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2337931
[2-(2-Methylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2456514
[2-(4-Nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3432038
1-(3-Cyanoanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979869
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 4855643
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 24980338
Ethyl 2-(2-cyano-4-nitroanilino)-2-oxoacetate
CID 366306
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 3517927
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4162362

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate (CID 5049117) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1CCCC1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The InChIKey is IPWBJEFTXRKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c17-9-12-8-13(19(22)23)5-6-14(12)18-15(20)10-24-16(21)7-11-3-1-2-4-11/h5-6,8,11H,1-4,7,10H2,(H,18,20).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate has a molecular weight of 331.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate is sourced from PubChem (CID 5049117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).