7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one

C16H20NO3+ — CID 7198646

IUPAC7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCc1c(O)ccc2c(C[NH+]3CCCCC3)cc(=O)oc12
InChIInChI=1S/C16H19NO3/c1-11-14(18)6-5-13-12(9-15(19)20-16(11)13)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3/p+1
InChIKeyCNMNNSCWAKJOEU-UHFFFAOYSA-O
MW274.34 g/mol
LogP1.38
Rot. Bonds2

About 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one

7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 7198646) has the molecular formula C16H20NO3+ and a molecular weight of 274.34 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID7198646
Molecular FormulaC16H20NO3+
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCc1c(O)ccc2c(C[NH+]3CCCCC3)cc(=O)oc12
InChIInChI=1S/C16H19NO3/c1-11-14(18)6-5-13-12(9-15(19)20-16(11)13)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3/p+1
InChIKeyCNMNNSCWAKJOEU-UHFFFAOYSA-O
XLogP1.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9435050
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
CID 11940283
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
CID 9256644
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one (CID 7198646) is 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one is Cc1c(O)ccc2c(C[NH+]3CCCCC3)cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is CNMNNSCWAKJOEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19NO3/c1-11-14(18)6-5-13-12(9-15(19)20-16(11)13)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3/p+1.
What are the key properties of 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 274.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7198646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).