(1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate

C16H16Cl2NO4+ — CID 5198708

IUPAC(1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESC[NH+]1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1
InChIInChI=1S/C16H15Cl2NO4/c1-19-4-2-11(3-5-19)22-15(20)12-7-9-6-10(17)8-13(18)14(9)23-16(12)21/h6-8,11H,2-5H2,1H3/p+1
InChIKeyZVFFQIXZHATXBE-UHFFFAOYSA-O
MW357.21 g/mol
LogP1.93
Rot. Bonds2

About (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate

(1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate (PubChem CID 5198708) has the molecular formula C16H16Cl2NO4+ and a molecular weight of 357.21 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate
PubChem CID5198708
Molecular FormulaC16H16Cl2NO4+
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name(1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESC[NH+]1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1
InChIInChI=1S/C16H15Cl2NO4/c1-19-4-2-11(3-5-19)22-15(20)12-7-9-6-10(17)8-13(18)14(9)23-16(12)21/h6-8,11H,2-5H2,1H3/p+1
InChIKeyZVFFQIXZHATXBE-UHFFFAOYSA-O
XLogP1.93
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 991766
(6,8-dichloro-2-oxochromen-3-yl)-N-(2-methoxyethyl)carboxamide
CID 2909035
6,8-Dichloro-3-(morpholine-4-carbonyl)-chromen-2-one
CID 649652
6,8-Dichloro-3-(2,6-dimethyl-morpholine-4-carbonyl)-chromen-2-one
CID 653775
6,8-dichloro-N-(2-hydroxyethyl)-2-oxo-2H-chromene-3-carboxamide
CID 2294455
6,8-dichloro-N-[2-(4-morpholinyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1143463
6,8-dichloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
CID 127042487
6,8-Dichloro-3-(piperidine-1-carbonyl)chromen-2-one
CID 849949
6,8-dichloro-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 4072346
6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)-2H-chromen-2-one
CID 6486690
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
CID 144889798
1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
CID 144889846

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate (CID 5198708) is (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate is C[NH+]1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1.
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The InChIKey is ZVFFQIXZHATXBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15Cl2NO4/c1-19-4-2-11(3-5-19)22-15(20)12-7-9-6-10(17)8-13(18)14(9)23-16(12)21/h6-8,11H,2-5H2,1H3/p+1.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
(1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate has a molecular weight of 357.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 5198708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).