[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C16H13ClN2O5 — CID 2631342

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c1-10-2-4-11(5-3-10)18-15(20)9-24-16(21)13-8-12(19(22)23)6-7-14(13)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyDYYRUSDERADZFT-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.35
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2631342) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2631342
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c1-10-2-4-11(5-3-10)18-15(20)9-24-16(21)13-8-12(19(22)23)6-7-14(13)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyDYYRUSDERADZFT-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-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568558
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2631342) is [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is DYYRUSDERADZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-10-2-4-11(5-3-10)18-15(20)9-24-16(21)13-8-12(19(22)23)6-7-14(13)17/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-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-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).