2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide

C16H13N3O2 — CID 22890242

IUPAC2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide
SMILES[C-]#[N+]c1nc(C(C)=O)c(C(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C16H13N3O2/c1-10-9-13(14(11(2)20)19-15(10)17-3)16(21)18-12-7-5-4-6-8-12/h4-9H,1-2H3,(H,18,21)
InChIKeyXYDFSVKAEPKMKC-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.40
Rot. Bonds3

About 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide

2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide (PubChem CID 22890242) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide
PubChem CID22890242
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide
SMILES[C-]#[N+]c1nc(C(C)=O)c(C(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C16H13N3O2/c1-10-9-13(14(11(2)20)19-15(10)17-3)16(21)18-12-7-5-4-6-8-12/h4-9H,1-2H3,(H,18,21)
InChIKeyXYDFSVKAEPKMKC-UHFFFAOYSA-N
XLogP3.40
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-5,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 22890226
2-acetyl-5,6-dimethyl-N-phenylpyridine-3-carboxamide;ethane
CID 90979788
3-methyl-N-phenylnaphthalene-2-carboxamide
CID 90742280
4-acetyl-N-phenylnaphthalene-1-carboxamide
CID 70204412
N'-(4-acetyl-3-methylphenyl)-N-phenyloxamide
CID 99702239
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
2-methyl-N-(4-sulfanylphenyl)benzamide
CID 143459352
2,5-dimethyl-N-phenylpyridine-3-carboxamide
CID 160655593
8-fluoro-2-methyl-N-phenylquinoline-4-carboxamide
CID 110489296
2-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110701067
ethane;2-hydroxy-N-phenylbenzamide
CID 54170056
N-phenyl-4-[(E)-3-[4-(phenylcarbamoyl)phenyl]but-2-en-2-yl]benzamide
CID 118602038

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide (CID 22890242) is 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide is [C-]#[N+]c1nc(C(C)=O)c(C(=O)Nc2ccccc2)cc1C.
What is the InChIKey of 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide?
The InChIKey is XYDFSVKAEPKMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-9-13(14(11(2)20)19-15(10)17-3)16(21)18-12-7-5-4-6-8-12/h4-9H,1-2H3,(H,18,21).
What are the key properties of 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide?
2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-isocyano-5-methyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 22890242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).