methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate

C16H13N3O8 — CID 108744835

IUPACmethyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C16H13N3O8/c1-8-12(18(23)24)5-10(6-13(8)19(25)26)15(21)17-11-4-3-9(7-14(11)20)16(22)27-2/h3-7,20H,1-2H3,(H,17,21)
InChIKeyQVVJIZXBYWICOX-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate

methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate (PubChem CID 108744835) has the molecular formula C16H13N3O8 and a molecular weight of 375.29 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
PubChem CID108744835
Molecular FormulaC16H13N3O8
Molecular Weight375.29 g/mol
Exact Mass375.07
IUPAC Namemethyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C16H13N3O8/c1-8-12(18(23)24)5-10(6-13(8)19(25)26)15(21)17-11-4-3-9(7-14(11)20)16(22)27-2/h3-7,20H,1-2H3,(H,17,21)
InChIKeyQVVJIZXBYWICOX-UHFFFAOYSA-N
XLogP2.56
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate (CID 108744835) is methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
The InChIKey is QVVJIZXBYWICOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O8/c1-8-12(18(23)24)5-10(6-13(8)19(25)26)15(21)17-11-4-3-9(7-14(11)20)16(22)27-2/h3-7,20H,1-2H3,(H,17,21).
What are the key properties of methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate has a molecular weight of 375.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate is sourced from PubChem (CID 108744835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).