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

C15H18NO3+ — CID 6984327

IUPAC(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C15H17NO3/c1-16(2)8-12-13(17)7-6-10-9-4-3-5-11(9)15(18)19-14(10)12/h6-7,17H,3-5,8H2,1-2H3/p+1
InChIKeyIMYUKKJOLAHMQD-UHFFFAOYSA-O
MW260.31 g/mol
LogP0.63
Rot. Bonds2

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

(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium (PubChem CID 6984327) has the molecular formula C15H18NO3+ and a molecular weight of 260.31 g/mol. Its IUPAC name is (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
PubChem CID6984327
Molecular FormulaC15H18NO3+
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C15H17NO3/c1-16(2)8-12-13(17)7-6-10-9-4-3-5-11(9)15(18)19-14(10)12/h6-7,17H,3-5,8H2,1-2H3/p+1
InChIKeyIMYUKKJOLAHMQD-UHFFFAOYSA-O
XLogP0.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864
7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 71754427
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
CID 5413023
[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7204946
7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
CID 52995373
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665979
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
CID 7081409
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923
(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium
CID 7116067

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium?
The IUPAC name of (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium (CID 6984327) is (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium.
What is the SMILES notation for (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium?
The canonical SMILES for (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium is C[NH+](C)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium?
The InChIKey is IMYUKKJOLAHMQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO3/c1-16(2)8-12-13(17)7-6-10-9-4-3-5-11(9)15(18)19-14(10)12/h6-7,17H,3-5,8H2,1-2H3/p+1.
What are the key properties of (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium?
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium has a molecular weight of 260.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium is sourced from PubChem (CID 6984327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).