N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide

C9H12N2O4S — CID 43390314

IUPACN-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H12N2O4S/c1-2-6(5-12)10-9(13)7-3-4-8(16-7)11(14)15/h3-4,6,12H,2,5H2,1H3,(H,10,13)
InChIKeyQSDXZNNGBPPGAB-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.16
Rot. Bonds5

About N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide

N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 43390314) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID43390314
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H12N2O4S/c1-2-6(5-12)10-9(13)7-3-4-8(16-7)11(14)15/h3-4,6,12H,2,5H2,1H3,(H,10,13)
InChIKeyQSDXZNNGBPPGAB-UHFFFAOYSA-N
XLogP1.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.16
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-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
N-(1-cyanobutyl)-5-nitrothiophene-2-carboxamide
CID 113230091
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide (CID 43390314) is N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide is CCC(CO)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is QSDXZNNGBPPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-2-6(5-12)10-9(13)7-3-4-8(16-7)11(14)15/h3-4,6,12H,2,5H2,1H3,(H,10,13).
What are the key properties of N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide?
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 244.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 43390314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).