5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid

C11H10N2O7S — CID 88759420

IUPAC5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid
SMILESCN(C)C(=O)Sc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H10N2O7S/c1-12(2)11(18)21-5-3-6(9(14)15)8(13(19)20)7(4-5)10(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyJVMUCFVMQDNLAX-UHFFFAOYSA-N
MW314.28 g/mol
LogP1.76
Rot. Bonds4

About 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid

5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 88759420) has the molecular formula C11H10N2O7S and a molecular weight of 314.28 g/mol. Its IUPAC name is 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid
PubChem CID88759420
Molecular FormulaC11H10N2O7S
Molecular Weight314.28 g/mol
Exact Mass314.02
IUPAC Name5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid
SMILESCN(C)C(=O)Sc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H10N2O7S/c1-12(2)11(18)21-5-3-6(9(14)15)8(13(19)20)7(4-5)10(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyJVMUCFVMQDNLAX-UHFFFAOYSA-N
XLogP1.76
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 51.76
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid (CID 88759420) is 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid is CN(C)C(=O)Sc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is JVMUCFVMQDNLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O7S/c1-12(2)11(18)21-5-3-6(9(14)15)8(13(19)20)7(4-5)10(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid?
5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 314.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 88759420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).