5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide

C13H12N2O4S — CID 102741722

IUPAC5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N2O4S/c1-8-2-4-10(20-8)7-14-13(17)11-6-9(16)3-5-12(11)15(18)19/h2-6,16H,7H2,1H3,(H,14,17)
InChIKeyWJSZJYVGMPGURW-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.60
Rot. Bonds4

About 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide

5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide (PubChem CID 102741722) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
PubChem CID102741722
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N2O4S/c1-8-2-4-10(20-8)7-14-13(17)11-6-9(16)3-5-12(11)15(18)19/h2-6,16H,7H2,1H3,(H,14,17)
InChIKeyWJSZJYVGMPGURW-UHFFFAOYSA-N
XLogP2.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.60
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

5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 102741554
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
CID 87004200
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803661
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
5-hydroxy-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 102741166
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62159905
N-(2-bromoprop-2-enyl)-5-hydroxy-2-nitrobenzamide
CID 107076548
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide (CID 102741722) is 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide is Cc1ccc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The InChIKey is WJSZJYVGMPGURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-2-4-10(20-8)7-14-13(17)11-6-9(16)3-5-12(11)15(18)19/h2-6,16H,7H2,1H3,(H,14,17).
What are the key properties of 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide has a molecular weight of 292.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 102741722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).