6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate

C19H23NO3 — CID 44665923

IUPAC6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCC1CCCC[NH+]1Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C19H23NO3/c1-12-5-2-3-10-20(12)11-16-17(21)9-8-14-13-6-4-7-15(13)19(22)23-18(14)16/h8-9,12,21H,2-7,10-11H2,1H3
InChIKeyIQWSLDAYDMTCDC-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.31
Rot. Bonds2

About 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate

6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (PubChem CID 44665923) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.

Molecular Properties

Compound Name6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
PubChem CID44665923
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCC1CCCC[NH+]1Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C19H23NO3/c1-12-5-2-3-10-20(12)11-16-17(21)9-8-14-13-6-4-7-15(13)19(22)23-18(14)16/h8-9,12,21H,2-7,10-11H2,1H3
InChIKeyIQWSLDAYDMTCDC-UHFFFAOYSA-N
XLogP1.31
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The IUPAC name of 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (CID 44665923) is 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.
What is the SMILES notation for 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The canonical SMILES for 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is CC1CCCC[NH+]1Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The InChIKey is IQWSLDAYDMTCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-5-2-3-10-20(12)11-16-17(21)9-8-14-13-6-4-7-15(13)19(22)23-18(14)16/h8-9,12,21H,2-7,10-11H2,1H3.
What are the key properties of 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate has a molecular weight of 313.40 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is sourced from PubChem (CID 44665923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).