methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate

C16H13ClN2O5 — CID 1122289

IUPACmethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13ClN2O5/c1-9-3-4-11(16(21)24-2)7-13(9)18-15(20)10-5-6-12(17)14(8-10)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyNHERPISHCYYISI-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate

methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate (PubChem CID 1122289) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
PubChem CID1122289
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13ClN2O5/c1-9-3-4-11(16(21)24-2)7-13(9)18-15(20)10-5-6-12(17)14(8-10)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyNHERPISHCYYISI-UHFFFAOYSA-N
XLogP3.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.60
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

methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
4-chloro-N-(2-methyl-5-sulfamoylphenyl)-3-nitrobenzamide
CID 4547924
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-3-nitrobenzamide
CID 2668909

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate (CID 1122289) is methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate?
The InChIKey is NHERPISHCYYISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-9-3-4-11(16(21)24-2)7-13(9)18-15(20)10-5-6-12(17)14(8-10)19(22)23/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate?
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate has a molecular weight of 348.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate is sourced from PubChem (CID 1122289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).