methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate

C17H16N2O6 — CID 167912394

IUPACmethyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c(C)cc1C
InChIInChI=1S/C17H16N2O6/c1-9-6-10(2)14(8-13(9)17(22)25-3)18-16(21)12-5-4-11(19(23)24)7-15(12)20/h4-8,20H,1-3H3,(H,18,21)
InChIKeyHJQYNIQWRCMLIO-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.96
Rot. Bonds4

About methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate

methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate (PubChem CID 167912394) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate
PubChem CID167912394
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c(C)cc1C
InChIInChI=1S/C17H16N2O6/c1-9-6-10(2)14(8-13(9)17(22)25-3)18-16(21)12-5-4-11(19(23)24)7-15(12)20/h4-8,20H,1-3H3,(H,18,21)
InChIKeyHJQYNIQWRCMLIO-UHFFFAOYSA-N
XLogP2.96
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108798714
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
4-bromo-2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107745262
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
CID 78904302
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate (CID 167912394) is methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate is COC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c(C)cc1C.
What is the InChIKey of methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate?
The InChIKey is HJQYNIQWRCMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-9-6-10(2)14(8-13(9)17(22)25-3)18-16(21)12-5-4-11(19(23)24)7-15(12)20/h4-8,20H,1-3H3,(H,18,21).
What are the key properties of methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate?
methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate has a molecular weight of 344.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate is sourced from PubChem (CID 167912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).