[2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate

C11H11ClN2O5 — CID 2357144

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H11ClN2O5/c1-2-11(16)19-6-10(15)13-9-5-7(14(17)18)3-4-8(9)12/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyHZNJNCWGQFJWIW-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.14
Rot. Bonds5

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate (PubChem CID 2357144) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate
PubChem CID2357144
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H11ClN2O5/c1-2-11(16)19-6-10(15)13-9-5-7(14(17)18)3-4-8(9)12/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyHZNJNCWGQFJWIW-UHFFFAOYSA-N
XLogP2.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 52.14
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 [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate (CID 2357144) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate?
The InChIKey is HZNJNCWGQFJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-2-11(16)19-6-10(15)13-9-5-7(14(17)18)3-4-8(9)12/h3-5H,2,6H2,1H3,(H,13,15).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate has a molecular weight of 286.67 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] propanoate is sourced from PubChem (CID 2357144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).