1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one

C18H18NO2+ — CID 8901538

IUPAC1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C18H17NO2/c20-17-11-14(12-19-9-3-4-10-19)18-15-6-2-1-5-13(15)7-8-16(18)21-17/h1-2,5-8,11H,3-4,9-10,12H2/p+1
InChIKeyDTSAPERJQRICGP-UHFFFAOYSA-O
MW280.35 g/mol
LogP2.12
Rot. Bonds2

About 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one

1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one (PubChem CID 8901538) has the molecular formula C18H18NO2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
PubChem CID8901538
Molecular FormulaC18H18NO2+
Molecular Weight280.35 g/mol
Exact Mass280.13
IUPAC Name1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C18H17NO2/c20-17-11-14(12-19-9-3-4-10-19)18-15-6-2-1-5-13(15)7-8-16(18)21-17/h1-2,5-8,11H,3-4,9-10,12H2/p+1
InChIKeyDTSAPERJQRICGP-UHFFFAOYSA-O
XLogP2.12
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884
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
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9263981
(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
CID 4857403
2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
CID 7762774
3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
CID 2020836
1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 4858068
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
The IUPAC name of 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one (CID 8901538) is 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one is O=c1cc(C[NH+]2CCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
The InChIKey is DTSAPERJQRICGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17NO2/c20-17-11-14(12-19-9-3-4-10-19)18-15-6-2-1-5-13(15)7-8-16(18)21-17/h1-2,5-8,11H,3-4,9-10,12H2/p+1.
What are the key properties of 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one has a molecular weight of 280.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one is sourced from PubChem (CID 8901538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).