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

C12H17BrN2O3S — CID 106145018

IUPACN-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)(CCCBr)CNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,6-3-7-13)8-14-11(16)9-4-5-10(19-9)15(17)18/h4-5H,3,6-8H2,1-2H3,(H,14,16)
InChIKeyZVYXQCGVXFZBMG-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.59
Rot. Bonds7

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

N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide (PubChem CID 106145018) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
PubChem CID106145018
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)(CCCBr)CNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,6-3-7-13)8-14-11(16)9-4-5-10(19-9)15(17)18/h4-5H,3,6-8H2,1-2H3,(H,14,16)
InChIKeyZVYXQCGVXFZBMG-UHFFFAOYSA-N
XLogP3.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 103899714
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 115429625
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide
CID 106143771
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
4-bromo-N-(5-bromo-2,2-dimethylpentyl)benzamide
CID 114149699
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
CID 106143939
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-2-carboxamide
CID 103772360

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide (CID 106145018) is N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide is CC(C)(CCCBr)CNC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is ZVYXQCGVXFZBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-12(2,6-3-7-13)8-14-11(16)9-4-5-10(19-9)15(17)18/h4-5H,3,6-8H2,1-2H3,(H,14,16).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide?
N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 349.25 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 106145018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).