methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate

C16H13ClN2O5 — CID 970829

IUPACmethyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-24-16(21)12-9-11(6-7-13(12)17)18-15(20)8-10-4-2-3-5-14(10)19(22)23/h2-7,9H,8H2,1H3,(H,18,20)
InChIKeyRYZIJCDGTUUFOP-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.22
Rot. Bonds5

About methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate (PubChem CID 970829) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate
PubChem CID970829
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-24-16(21)12-9-11(6-7-13(12)17)18-15(20)8-10-4-2-3-5-14(10)19(22)23/h2-7,9H,8H2,1H3,(H,18,20)
InChIKeyRYZIJCDGTUUFOP-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'}

Analyze methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate (CID 970829) is methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The InChIKey is RYZIJCDGTUUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-24-16(21)12-9-11(6-7-13(12)17)18-15(20)8-10-4-2-3-5-14(10)19(22)23/h2-7,9H,8H2,1H3,(H,18,20).
What are the key properties of methyl 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[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 2-chloro-5-[[2-(2-nitrophenyl)acetyl]amino]benzoate is sourced from PubChem (CID 970829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).