6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one

C20H15ClNO2+ — CID 8828917

IUPAC6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[n+]3ccc4ccccc4c3)c2cc1Cl
InChIInChI=1S/C20H15ClNO2/c1-13-8-19-17(10-18(13)21)16(9-20(23)24-19)12-22-7-6-14-4-2-3-5-15(14)11-22/h2-11H,12H2,1H3/q+1
InChIKeyKDBSYXJGWFMXOW-UHFFFAOYSA-N
MW336.80 g/mol
LogP4.24
Rot. Bonds2

About 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one

6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one (PubChem CID 8828917) has the molecular formula C20H15ClNO2+ and a molecular weight of 336.80 g/mol. Its IUPAC name is 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
PubChem CID8828917
Molecular FormulaC20H15ClNO2+
Molecular Weight336.80 g/mol
Exact Mass336.08
IUPAC Name6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[n+]3ccc4ccccc4c3)c2cc1Cl
InChIInChI=1S/C20H15ClNO2/c1-13-8-19-17(10-18(13)21)16(9-20(23)24-19)12-22-7-6-14-4-2-3-5-15(14)11-22/h2-11H,12H2,1H3/q+1
InChIKeyKDBSYXJGWFMXOW-UHFFFAOYSA-N
XLogP4.24
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8864736
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048182
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one (CID 8828917) is 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one is Cc1cc2oc(=O)cc(C[n+]3ccc4ccccc4c3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one?
The InChIKey is KDBSYXJGWFMXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClNO2/c1-13-8-19-17(10-18(13)21)16(9-20(23)24-19)12-22-7-6-14-4-2-3-5-15(14)11-22/h2-11H,12H2,1H3/q+1.
What are the key properties of 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one?
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one has a molecular weight of 336.80 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one is sourced from PubChem (CID 8828917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).