N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide

C12H17ClN2O2 — CID 106143316

IUPACN-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)(CCCl)CNC(=O)c1c[nH]ccc1=O
InChIInChI=1S/C12H17ClN2O2/c1-12(2,4-5-13)8-15-11(17)9-7-14-6-3-10(9)16/h3,6-7H,4-5,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyQUSAMDGVCRGSCD-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.76
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide

N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 106143316) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide
PubChem CID106143316
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)(CCCl)CNC(=O)c1c[nH]ccc1=O
InChIInChI=1S/C12H17ClN2O2/c1-12(2,4-5-13)8-15-11(17)9-7-14-6-3-10(9)16/h3,6-7H,4-5,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyQUSAMDGVCRGSCD-UHFFFAOYSA-N
XLogP1.76
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[[(4-oxo-1H-pyridine-3-carbonyl)amino]methyl]butanoic acid
CID 114038729
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
CID 106142636
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106
N-benzyl-4-oxo-1H-pyridine-3-carboxamide
CID 23633090
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 114149338
N-[2-(diethylamino)ethyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103384967
2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
CID 114149339
N-(4-chloro-2,2-dimethylbutyl)-5-fluoro-2-hydroxybenzamide
CID 106142770
4-oxo-N-(2-sulfamoylethyl)-1H-pyridine-3-carboxamide
CID 103386588
N-[(1-methylpyrrol-2-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 106422181
N-(4-chloro-2,2-dimethylbutyl)-2-hydroxy-3-methoxybenzamide
CID 114149304
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 106142634

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide (CID 106143316) is N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide is CC(C)(CCCl)CNC(=O)c1c[nH]ccc1=O.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is QUSAMDGVCRGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,4-5-13)8-15-11(17)9-7-14-6-3-10(9)16/h3,6-7H,4-5,8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide?
N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 256.73 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 106143316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).