3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one

C17H14NO3+ — CID 2315080

IUPAC3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one
SMILESCc1cccc[n+]1CC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H14NO3/c1-12-6-4-5-9-18(12)11-15(19)14-10-13-7-2-3-8-16(13)21-17(14)20/h2-10H,11H2,1H3/q+1
InChIKeyJZYTZAAUHXIZAE-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.27
Rot. Bonds3

About 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one

3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one (PubChem CID 2315080) has the molecular formula C17H14NO3+ and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one
PubChem CID2315080
Molecular FormulaC17H14NO3+
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one
SMILESCc1cccc[n+]1CC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H14NO3/c1-12-6-4-5-9-18(12)11-15(19)14-10-13-7-2-3-8-16(13)21-17(14)20/h2-10H,11H2,1H3/q+1
InChIKeyJZYTZAAUHXIZAE-UHFFFAOYSA-N
XLogP2.27
TPSA51.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one
CID 21240026
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
2-oxochromene-3-carboxylic acid
CID 161011590
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 3929242
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-(5-amino-6-methyl-2-pyridinyl)-2-oxochromene-3-carboxamide
CID 82330981
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
methyl 2-oxochromene-3-carboximidothioate
CID 86174846
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
3-(3-piperidin-1-ylpropanoyl)chromen-2-one
CID 25156895

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one?
The IUPAC name of 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one (CID 2315080) is 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one?
The canonical SMILES for 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one is Cc1cccc[n+]1CC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one?
The InChIKey is JZYTZAAUHXIZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NO3/c1-12-6-4-5-9-18(12)11-15(19)14-10-13-7-2-3-8-16(13)21-17(14)20/h2-10H,11H2,1H3/q+1.
What are the key properties of 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one?
3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one has a molecular weight of 280.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one is sourced from PubChem (CID 2315080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).