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

C17H22N2O5 — CID 3420408

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
SMILESCC(OC(=O)CCC1CCCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-12(24-16(20)11-10-13-6-2-3-7-13)17(21)18-14-8-4-5-9-15(14)19(22)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,21)
InChIKeyPBZDNZSLMPNMGL-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.44
Rot. Bonds7

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

[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate (PubChem CID 3420408) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
PubChem CID3420408
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
SMILESCC(OC(=O)CCC1CCCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-12(24-16(20)11-10-13-6-2-3-7-13)17(21)18-14-8-4-5-9-15(14)19(22)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,21)
InChIKeyPBZDNZSLMPNMGL-UHFFFAOYSA-N
XLogP3.44
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate (CID 3420408) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate is CC(OC(=O)CCC1CCCC1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
The InChIKey is PBZDNZSLMPNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12(24-16(20)11-10-13-6-2-3-7-13)17(21)18-14-8-4-5-9-15(14)19(22)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,21).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate has a molecular weight of 334.37 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 3420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).