8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate

C14H17NO3 — CID 3948168

IUPAC8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate
SMILESCCc1cc(=O)oc2c(C[NH+](C)C)c([O-])ccc12
InChIInChI=1S/C14H17NO3/c1-4-9-7-13(17)18-14-10(9)5-6-12(16)11(14)8-15(2)3/h5-7,16H,4,8H2,1-3H3
InChIKeyMJEVBCZXAOTUNA-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.07
Rot. Bonds3

About 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate

8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate (PubChem CID 3948168) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate.

Molecular Properties

Compound Name8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate
PubChem CID3948168
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate
SMILESCCc1cc(=O)oc2c(C[NH+](C)C)c([O-])ccc12
InChIInChI=1S/C14H17NO3/c1-4-9-7-13(17)18-14-10(9)5-6-12(16)11(14)8-15(2)3/h5-7,16H,4,8H2,1-3H3
InChIKeyMJEVBCZXAOTUNA-UHFFFAOYSA-N
XLogP0.07
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1415029
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate
CID 44663915
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
CID 1426994
8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
CID 44665786
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
7-[(3,4-dichlorophenyl)methoxy]-4-ethyl-8-methylchromen-2-one
CID 2299030
8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one
CID 125434475

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate?
The IUPAC name of 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate (CID 3948168) is 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate.
What is the SMILES notation for 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate?
The canonical SMILES for 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate is CCc1cc(=O)oc2c(C[NH+](C)C)c([O-])ccc12.
What is the InChIKey of 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate?
The InChIKey is MJEVBCZXAOTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-9-7-13(17)18-14-10(9)5-6-12(16)11(14)8-15(2)3/h5-7,16H,4,8H2,1-3H3.
What are the key properties of 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate?
8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate has a molecular weight of 247.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate is sourced from PubChem (CID 3948168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).