2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid

C15H12N2O5S — CID 2801936

IUPAC2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
SMILESCNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H12N2O5S/c1-16-14(18)10-4-2-3-5-12(10)23-13-7-6-9(17(21)22)8-11(13)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyMAKVLZHPQXSSEI-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid

2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid (PubChem CID 2801936) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
PubChem CID2801936
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
SMILESCNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H12N2O5S/c1-16-14(18)10-4-2-3-5-12(10)23-13-7-6-9(17(21)22)8-11(13)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyMAKVLZHPQXSSEI-UHFFFAOYSA-N
XLogP2.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
CID 58869364
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926
2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
CID 22303379
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
N-methyl-3-nitronaphthalene-1-carboxamide
CID 54231146

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid (CID 2801936) is 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid is CNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid?
The InChIKey is MAKVLZHPQXSSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-16-14(18)10-4-2-3-5-12(10)23-13-7-6-9(17(21)22)8-11(13)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid?
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid has a molecular weight of 332.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 2801936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).