6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide

C12H14N2O2 — CID 104581008

IUPAC6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide
SMILESCC#CCCNC(=O)c1c[nH]c(C)cc1=O
InChIInChI=1S/C12H14N2O2/c1-3-4-5-6-13-12(16)10-8-14-9(2)7-11(10)15/h7-8H,5-6H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyBHAHJUYJLGSJLL-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.83
Rot. Bonds3

About 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide

6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide (PubChem CID 104581008) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide
PubChem CID104581008
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide
SMILESCC#CCCNC(=O)c1c[nH]c(C)cc1=O
InChIInChI=1S/C12H14N2O2/c1-3-4-5-6-13-12(16)10-8-14-9(2)7-11(10)15/h7-8H,5-6H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyBHAHJUYJLGSJLL-UHFFFAOYSA-N
XLogP0.83
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103804777
N-[2-(ethylamino)ethyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103806326
methyl 3-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 103696316
6-methyl-N-(2-methylsulfonylethyl)-4-oxo-1H-pyridine-3-carboxamide
CID 103696440
N-(4-methoxybutyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 113242386
N-(4-hydroxypentyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 107299631
6-methyl-4-oxo-N-(2-propan-2-yloxyethyl)-1H-pyridine-3-carboxamide
CID 104578609
6-methyl-N-(4-methylsulfanylbutyl)-4-oxo-1H-pyridine-3-carboxamide
CID 103718186
N-(2-hydroxy-3-methylbutyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103819928
N-[3-(2-methoxyethoxy)propyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103696255
N-[(2R)-2-hydroxypropyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103884747
6-methyl-4-oxo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyridine-3-carboxamide
CID 104955353

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide (CID 104581008) is 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide is CC#CCCNC(=O)c1c[nH]c(C)cc1=O.
What is the InChIKey of 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide?
The InChIKey is BHAHJUYJLGSJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-4-5-6-13-12(16)10-8-14-9(2)7-11(10)15/h7-8H,5-6H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide?
6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide has a molecular weight of 218.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide is sourced from PubChem (CID 104581008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).