4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate

C16H19NO3 — CID 44666775

IUPAC4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
SMILESCc1cc(=O)oc2c(C[NH+]3CCCCC3)c([O-])ccc12
InChIInChI=1S/C16H19NO3/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3
InChIKeyDIJMIZCQAHRDQL-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.74
Rot. Bonds2

About 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate

4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate (PubChem CID 44666775) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate.

Molecular Properties

Compound Name4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
PubChem CID44666775
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
SMILESCc1cc(=O)oc2c(C[NH+]3CCCCC3)c([O-])ccc12
InChIInChI=1S/C16H19NO3/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3
InChIKeyDIJMIZCQAHRDQL-UHFFFAOYSA-N
XLogP0.74
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.74
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

8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44663992
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199
lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
CID 42644911
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44666475
6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665035

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
The IUPAC name of 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate (CID 44666775) is 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate.
What is the SMILES notation for 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
The canonical SMILES for 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate is Cc1cc(=O)oc2c(C[NH+]3CCCCC3)c([O-])ccc12.
What is the InChIKey of 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
The InChIKey is DIJMIZCQAHRDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3.
What are the key properties of 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate has a molecular weight of 273.33 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate is sourced from PubChem (CID 44666775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).