1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one

C19H20NO3+ — CID 9339884

IUPAC1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCC(O)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C19H19NO3/c21-15-7-9-20(10-8-15)12-14-11-18(22)23-17-6-5-13-3-1-2-4-16(13)19(14)17/h1-6,11,15,21H,7-10,12H2/p+1
InChIKeyRTMBXUHTOJYQDR-UHFFFAOYSA-O
MW310.37 g/mol
LogP1.49
Rot. Bonds2

About 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one

1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one (PubChem CID 9339884) has the molecular formula C19H20NO3+ and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
PubChem CID9339884
Molecular FormulaC19H20NO3+
Molecular Weight310.37 g/mol
Exact Mass310.14
IUPAC Name1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCC(O)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C19H19NO3/c21-15-7-9-20(10-8-15)12-14-11-18(22)23-17-6-5-13-3-1-2-4-16(13)19(14)17/h1-6,11,15,21H,7-10,12H2/p+1
InChIKeyRTMBXUHTOJYQDR-UHFFFAOYSA-O
XLogP1.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
CID 8547465
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
CID 7660391
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9263981
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
CID 8689958
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one (CID 9339884) is 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one is O=c1cc(C[NH+]2CCC(O)CC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is RTMBXUHTOJYQDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO3/c21-15-7-9-20(10-8-15)12-14-11-18(22)23-17-6-5-13-3-1-2-4-16(13)19(14)17/h1-6,11,15,21H,7-10,12H2/p+1.
What are the key properties of 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 310.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9339884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).