N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide

C10H14N2O4S — CID 79253129

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)C(CO)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H14N2O4S/c1-6(2)7(5-13)11-10(14)8-3-4-9(17-8)12(15)16/h3-4,6-7,13H,5H2,1-2H3,(H,11,14)
InChIKeyXBVWJFQQMXZOCD-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.40
Rot. Bonds5

About N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide

N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 79253129) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID79253129
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)C(CO)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H14N2O4S/c1-6(2)7(5-13)11-10(14)8-3-4-9(17-8)12(15)16/h3-4,6-7,13H,5H2,1-2H3,(H,11,14)
InChIKeyXBVWJFQQMXZOCD-UHFFFAOYSA-N
XLogP1.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.40
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-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
5-acetamido-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 79246233
5-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 79252074
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
N-(1-cyanobutyl)-5-nitrothiophene-2-carboxamide
CID 113230091
N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide
CID 18162486

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide (CID 79253129) is N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide is CC(C)C(CO)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is XBVWJFQQMXZOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-6(2)7(5-13)11-10(14)8-3-4-9(17-8)12(15)16/h3-4,6-7,13H,5H2,1-2H3,(H,11,14).
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide?
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 258.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 79253129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).