N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide

C13H12N2O4S — CID 90496477

IUPACN-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
SMILESO=C(NCC(O)c1ccsc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c16-12(9-5-6-20-8-9)7-14-13(17)10-3-1-2-4-11(10)15(18)19/h1-6,8,12,16H,7H2,(H,14,17)
InChIKeyVVILMGYGGUDSAW-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.12
Rot. Bonds5

About N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide

N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide (PubChem CID 90496477) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
PubChem CID90496477
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
SMILESO=C(NCC(O)c1ccsc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c16-12(9-5-6-20-8-9)7-14-13(17)10-3-1-2-4-11(10)15(18)19/h1-6,8,12,16H,7H2,(H,14,17)
InChIKeyVVILMGYGGUDSAW-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-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
CID 42548875
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbenzamide
CID 103767187
1-hydroxy-N-(2-hydroxy-2-thiophen-3-ylethyl)naphthalene-2-carboxamide
CID 111441757
2-amino-3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 106434340
2-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)pyridine-3-carboxamide
CID 103771739
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide (CID 90496477) is N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide is O=C(NCC(O)c1ccsc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide?
The InChIKey is VVILMGYGGUDSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-12(9-5-6-20-8-9)7-14-13(17)10-3-1-2-4-11(10)15(18)19/h1-6,8,12,16H,7H2,(H,14,17).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide?
N-(2-hydroxy-2-thiophen-3-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-3-ylethyl)-2-nitrobenzamide is sourced from PubChem (CID 90496477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).