3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide

C13H12N2O4S — CID 18114264

IUPAC3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCN(Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C13H12N2O4S/c1-14(8-10-3-2-6-20-10)13(17)9-4-5-11(15(18)19)12(16)7-9/h2-7,16H,8H2,1H3
InChIKeyJATCOSGCXSUSTG-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.63
Rot. Bonds4

About 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide

3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 18114264) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID18114264
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCN(Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C13H12N2O4S/c1-14(8-10-3-2-6-20-10)13(17)9-4-5-11(15(18)19)12(16)7-9/h2-7,16H,8H2,1H3
InChIKeyJATCOSGCXSUSTG-UHFFFAOYSA-N
XLogP2.63
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

3-hydroxy-N-methyl-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103712023
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 102741897
3-amino-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 43527201
N,2,3-trimethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 51205761
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
3,5-diacetamido-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 17429130
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 126676533
2-hydroxy-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103800351

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 18114264) is 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide is CN(Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is JATCOSGCXSUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-14(8-10-3-2-6-20-10)13(17)9-4-5-11(15(18)19)12(16)7-9/h2-7,16H,8H2,1H3.
What are the key properties of 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 292.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 18114264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).