methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride

C15H12Cl2N2O9S — CID 160955093

IUPACmethyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.O=S(Cl)Cl
InChIInChI=1S/C8H7NO4.C7H5NO4.Cl2OS/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h2-5H,1H3;1-4H,(H,9,10);
InChIKeySWGXRMLZPHKWGG-UHFFFAOYSA-N
MW467.24 g/mol
LogP3.72
Rot. Bonds4

About methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride

methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride (PubChem CID 160955093) has the molecular formula C15H12Cl2N2O9S and a molecular weight of 467.24 g/mol. Its IUPAC name is methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride.

Molecular Properties

Compound Namemethyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
PubChem CID160955093
Molecular FormulaC15H12Cl2N2O9S
Molecular Weight467.24 g/mol
Exact Mass465.96
IUPAC Namemethyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.O=S(Cl)Cl
InChIInChI=1S/C8H7NO4.C7H5NO4.Cl2OS/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h2-5H,1H3;1-4H,(H,9,10);
InChIKeySWGXRMLZPHKWGG-UHFFFAOYSA-N
XLogP3.72
TPSA166.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride?
The IUPAC name of methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride (CID 160955093) is methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride.
What is the SMILES notation for methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride?
The canonical SMILES for methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride is COC(=O)c1cccc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.O=S(Cl)Cl.
What is the InChIKey of methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride?
The InChIKey is SWGXRMLZPHKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.C7H5NO4.Cl2OS/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h2-5H,1H3;1-4H,(H,9,10);.
What are the key properties of methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride?
methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride has a molecular weight of 467.24 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride is sourced from PubChem (CID 160955093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).