methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate

C16H14N2O5 — CID 7748739

IUPACmethyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-10-7-8-11(16(20)23-2)9-13(10)17-15(19)12-5-3-4-6-14(12)18(21)22/h3-9H,1-2H3,(H,17,19)
InChIKeyJFZXZGUGUNDEIK-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate

methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate (PubChem CID 7748739) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
PubChem CID7748739
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-10-7-8-11(16(20)23-2)9-13(10)17-15(19)12-5-3-4-6-14(12)18(21)22/h3-9H,1-2H3,(H,17,19)
InChIKeyJFZXZGUGUNDEIK-UHFFFAOYSA-N
XLogP2.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.94
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
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
CID 2294131
methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
CID 26525465
methyl 4-methyl-3-[(2-propan-2-ylsulfanylbenzoyl)amino]benzoate
CID 9173341
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate
CID 46405782
methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate
CID 9160892
2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
CID 27990756
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate (CID 7748739) is methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate?
The InChIKey is JFZXZGUGUNDEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10-7-8-11(16(20)23-2)9-13(10)17-15(19)12-5-3-4-6-14(12)18(21)22/h3-9H,1-2H3,(H,17,19).
What are the key properties of methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate?
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate has a molecular weight of 314.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 7748739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).