N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide

C13H12N2O4S — CID 90500007

IUPACN-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
SMILESO=C(NCC(O)c1cccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c16-11(12-6-3-7-20-12)8-14-13(17)9-4-1-2-5-10(9)15(18)19/h1-7,11,16H,8H2,(H,14,17)
InChIKeyOXEMOUCNQXREJT-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.12
Rot. Bonds5

About N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide

N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide (PubChem CID 90500007) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
PubChem CID90500007
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
SMILESO=C(NCC(O)c1cccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c16-11(12-6-3-7-20-12)8-14-13(17)9-4-1-2-5-10(9)15(18)19/h1-7,11,16H,8H2,(H,14,17)
InChIKeyOXEMOUCNQXREJT-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.12
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

N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
CID 90524043
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
N'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
2,6-dichloro-N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]benzamide
CID 97076524

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide (CID 90500007) is N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide is O=C(NCC(O)c1cccs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide?
The InChIKey is OXEMOUCNQXREJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-11(12-6-3-7-20-12)8-14-13(17)9-4-1-2-5-10(9)15(18)19/h1-7,11,16H,8H2,(H,14,17).
What are the key properties of N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide?
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide has a molecular weight of 292.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide is sourced from PubChem (CID 90500007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).