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

C16H13ClN2O5 — CID 2352379

IUPAC[2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN2O5/c1-10-2-5-12(6-3-10)18-15(20)9-24-16(21)13-8-11(17)4-7-14(13)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyRABCRDYBSBGIGY-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.35
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2352379) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2352379
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN2O5/c1-10-2-5-12(6-3-10)18-15(20)9-24-16(21)13-8-11(17)4-7-14(13)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyRABCRDYBSBGIGY-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-Acetamido-5-chlorobenzoic Acid Methyl Ester
CID 4640571
[2-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
2-[[2-[2-[5-(4-Acetamidophenyl)-2-methylanilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
CID 44251375
Methyl N-(3-chlorobenzoyl)anthranilate
CID 306211
Ethyl 2-[(4-nitrobenzoyl)amino]benzoate
CID 710786
Ethyl 2-[(3-nitrobenzoyl)amino]benzoate
CID 711484
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2347844
[2-(Naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2348260
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2437983
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate
CID 2491221

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2352379) is [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is RABCRDYBSBGIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-10-2-5-12(6-3-10)18-15(20)9-24-16(21)13-8-11(17)4-7-14(13)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(4-methylanilino)-2-oxoethyl] 5-chloro-2-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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2352379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).