methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid

C21H26Cl2N4O16S — CID 159539053

IUPACmethanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid
SMILESCO.COC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1OC.COC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1OC.O=S(=O)(O)O
InChIInChI=1S/C11H11ClN2O6.C9H9ClN2O5.CH4O.H2O4S/c1-5(15)13-8-7(12)4-6(11(16)20-3)10(19-2)9(8)14(17)18;1-16-8-4(9(13)17-2)3-5(10)6(11)7(8)12(14)15;1-2;1-5(2,3)4/h4H,1-3H3,(H,13,15);3H,11H2,1-2H3;2H,1H3;(H2,1,2,3,4)
InChIKeyMUKNZQNERTZEKT-UHFFFAOYSA-N
MW693.42 g/mol
LogP2.58
Rot. Bonds7

About methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid

methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid (PubChem CID 159539053) has the molecular formula C21H26Cl2N4O16S and a molecular weight of 693.42 g/mol. Its IUPAC name is methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid.

Molecular Properties

Compound Namemethanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid
PubChem CID159539053
Molecular FormulaC21H26Cl2N4O16S
Molecular Weight693.42 g/mol
Exact Mass692.04
IUPAC Namemethanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid
SMILESCO.COC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1OC.COC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1OC.O=S(=O)(O)O
InChIInChI=1S/C11H11ClN2O6.C9H9ClN2O5.CH4O.H2O4S/c1-5(15)13-8-7(12)4-6(11(16)20-3)10(19-2)9(8)14(17)18;1-16-8-4(9(13)17-2)3-5(10)6(11)7(8)12(14)15;1-2;1-5(2,3)4/h4H,1-3H3,(H,13,15);3H,11H2,1-2H3;2H,1H3;(H2,1,2,3,4)
InChIKeyMUKNZQNERTZEKT-UHFFFAOYSA-N
XLogP2.58
TPSA307.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.42
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid?
The IUPAC name of methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid (CID 159539053) is methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid.
What is the SMILES notation for methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid?
The canonical SMILES for methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid is CO.COC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1OC.COC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1OC.O=S(=O)(O)O.
What is the InChIKey of methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid?
The InChIKey is MUKNZQNERTZEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6.C9H9ClN2O5.CH4O.H2O4S/c1-5(15)13-8-7(12)4-6(11(16)20-3)10(19-2)9(8)14(17)18;1-16-8-4(9(13)17-2)3-5(10)6(11)7(8)12(14)15;1-2;1-5(2,3)4/h4H,1-3H3,(H,13,15);3H,11H2,1-2H3;2H,1H3;(H2,1,2,3,4).
What are the key properties of methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid?
methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid has a molecular weight of 693.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 4-acetamido-5-chloro-2-methoxy-3-nitrobenzoate;methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate;sulfuric acid is sourced from PubChem (CID 159539053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).