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

C16H15Cl2NO4 — CID 991766

IUPAC(1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESCN1CCC(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
InChIKeyZVFFQIXZHATXBE-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.35
Rot. Bonds2

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

(1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate (PubChem CID 991766) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate
PubChem CID991766
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name(1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESCN1CCC(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
InChIKeyZVFFQIXZHATXBE-UHFFFAOYSA-N
XLogP3.35
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(4-morpholinyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1143463
6,8-Dichloro-3-(piperidylcarbonyl)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
2-[methyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118238695
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
CID 118239255
2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699601
[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
CID 154244801
2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200431

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate (CID 991766) is (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate is CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The InChIKey is ZVFFQIXZHATXBE-UHFFFAOYSA-N. 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.
What are the key properties of (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate?
(1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate has a molecular weight of 356.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 991766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).