(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate

C15H11ClN2O5 — CID 2504928

IUPAC(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C15H11ClN2O5/c16-10-6-7-12(13(8-10)18(21)22)15(20)23-9-14(19)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,19)
InChIKeyJSFUQWJQLKOCPJ-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.04
Rot. Bonds5

About (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate

(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate (PubChem CID 2504928) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
PubChem CID2504928
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C15H11ClN2O5/c16-10-6-7-12(13(8-10)18(21)22)15(20)23-9-14(19)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,19)
InChIKeyJSFUQWJQLKOCPJ-UHFFFAOYSA-N
XLogP3.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.04
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-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate (CID 2504928) is (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate?
The InChIKey is JSFUQWJQLKOCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-10-6-7-12(13(8-10)18(21)22)15(20)23-9-14(19)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,19).
What are the key properties of (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate?
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate has a molecular weight of 334.72 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2504928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).