N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide

C12H18N2O4S — CID 103899714

IUPACN-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)(CCCO)CNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H18N2O4S/c1-12(2,6-3-7-15)8-13-11(16)9-4-5-10(19-9)14(17)18/h4-5,15H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyOZRYVNKHVKRTGF-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.18
Rot. Bonds7

About N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide

N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide (PubChem CID 103899714) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
PubChem CID103899714
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)(CCCO)CNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H18N2O4S/c1-12(2,6-3-7-15)8-13-11(16)9-4-5-10(19-9)14(17)18/h4-5,15H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyOZRYVNKHVKRTGF-UHFFFAOYSA-N
XLogP2.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.18
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-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106145018
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 115429625
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-2-carboxamide
CID 103772360
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
4-ethyl-N-(5-hydroxy-2,2-dimethylpentyl)-5-methylthiophene-2-carboxamide
CID 103899429
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
CID 103899509
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
2-hydroxy-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 113348236
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
N-[1-(hydroxymethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
CID 55082053

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide (CID 103899714) is N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide is CC(C)(CCCO)CNC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is OZRYVNKHVKRTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,6-3-7-15)8-13-11(16)9-4-5-10(19-9)14(17)18/h4-5,15H,3,6-8H2,1-2H3,(H,13,16).
What are the key properties of N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 286.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 103899714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).