6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one

C17H18BrNO3 — CID 2968734

IUPAC6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one
SMILESCCC1CCCCN1C(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H18BrNO3/c1-2-13-5-3-4-8-19(13)16(20)14-10-11-9-12(18)6-7-15(11)22-17(14)21/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyJQMKFPCKABOVRD-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.96
Rot. Bonds2

About 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one

6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one (PubChem CID 2968734) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one
PubChem CID2968734
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one
SMILESCCC1CCCCN1C(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H18BrNO3/c1-2-13-5-3-4-8-19(13)16(20)14-10-11-9-12(18)6-7-15(11)22-17(14)21/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyJQMKFPCKABOVRD-UHFFFAOYSA-N
XLogP3.96
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
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-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one?
The IUPAC name of 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one (CID 2968734) is 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one is CCC1CCCCN1C(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one?
The InChIKey is JQMKFPCKABOVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-2-13-5-3-4-8-19(13)16(20)14-10-11-9-12(18)6-7-15(11)22-17(14)21/h6-7,9-10,13H,2-5,8H2,1H3.
What are the key properties of 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one?
6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one has a molecular weight of 364.24 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-ethylpiperidine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 2968734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).