[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate

C16H13ClN2O5 — CID 2623655

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c1-10-5-6-12(17)8-14(10)18-15(20)9-24-16(21)11-3-2-4-13(7-11)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyUOWGMQZHJSDAQY-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.35
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2623655) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2623655
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c1-10-5-6-12(17)8-14(10)18-15(20)9-24-16(21)11-3-2-4-13(7-11)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyUOWGMQZHJSDAQY-UHFFFAOYSA-N
XLogP3.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.35
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-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088766
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927106
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate (CID 2623655) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is UOWGMQZHJSDAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-10-5-6-12(17)8-14(10)18-15(20)9-24-16(21)11-3-2-4-13(7-11)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 348.74 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2623655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).