methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate

C16H13ClN2O5 — CID 957082

IUPACmethyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c1-24-16(21)11-6-7-12(17)13(8-11)18-15(20)9-10-4-2-3-5-14(10)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyARWHICKCBNKCBS-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.22
Rot. Bonds5

About methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate (PubChem CID 957082) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate
PubChem CID957082
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c1-24-16(21)11-6-7-12(17)13(8-11)18-15(20)9-10-4-2-3-5-14(10)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyARWHICKCBNKCBS-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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 methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate (CID 957082) is methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The InChIKey is ARWHICKCBNKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-24-16(21)11-6-7-12(17)13(8-11)18-15(20)9-10-4-2-3-5-14(10)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate has a molecular weight of 348.74 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(2-nitrophenyl)acetyl]amino]benzoate is sourced from PubChem (CID 957082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).