methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate

C10H9ClN2O6 — CID 15125648

IUPACmethyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1O
InChIInChI=1S/C10H9ClN2O6/c1-4(14)12-7-6(11)3-5(10(16)19-2)9(15)8(7)13(17)18/h3,15H,1-2H3,(H,12,14)
InChIKeyGUZGJFWLGLPQJE-UHFFFAOYSA-N
MW288.64 g/mol
LogP1.70
Rot. Bonds3

About methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate

methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate (PubChem CID 15125648) has the molecular formula C10H9ClN2O6 and a molecular weight of 288.64 g/mol. Its IUPAC name is methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
PubChem CID15125648
Molecular FormulaC10H9ClN2O6
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Namemethyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1O
InChIInChI=1S/C10H9ClN2O6/c1-4(14)12-7-6(11)3-5(10(16)19-2)9(15)8(7)13(17)18/h3,15H,1-2H3,(H,12,14)
InChIKeyGUZGJFWLGLPQJE-UHFFFAOYSA-N
XLogP1.70
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 51.70
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

methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid
CID 159539053
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
N-(3,6-dichloro-2-nitrophenyl)acetamide
CID 70604003
methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
CID 19379151
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
N-(4-bromo-2,6-dichloro-3-nitrophenyl)acetamide
CID 12622271
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
N-[6-chloro-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide
CID 131861925
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate?
The IUPAC name of methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate (CID 15125648) is methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate is COC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1O.
What is the InChIKey of methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate?
The InChIKey is GUZGJFWLGLPQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O6/c1-4(14)12-7-6(11)3-5(10(16)19-2)9(15)8(7)13(17)18/h3,15H,1-2H3,(H,12,14).
What are the key properties of methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate?
methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate has a molecular weight of 288.64 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate is sourced from PubChem (CID 15125648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).