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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Related Compounds

3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid
CID 154072308
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid
CID 174410606
3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
CID 150227287
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid
CID 151264615

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).