6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one

C17H17Cl2NO3 — CID 6486690

IUPAC6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one
SMILESCC1CCCC(C)N1C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C17H17Cl2NO3/c1-9-4-3-5-10(2)20(9)16(21)13-7-11-6-12(18)8-14(19)15(11)23-17(13)22/h6-10H,3-5H2,1-2H3
InChIKeyFAHWTOURIJINNN-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.50
Rot. Bonds1

About 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one

6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one (PubChem CID 6486690) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one
PubChem CID6486690
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one
SMILESCC1CCCC(C)N1C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C17H17Cl2NO3/c1-9-4-3-5-10(2)20(9)16(21)13-7-11-6-12(18)8-14(19)15(11)23-17(13)22/h6-10H,3-5H2,1-2H3
InChIKeyFAHWTOURIJINNN-UHFFFAOYSA-N
XLogP4.50
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.50
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 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one?
The IUPAC name of 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one (CID 6486690) is 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one is CC1CCCC(C)N1C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one?
The InChIKey is FAHWTOURIJINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-9-4-3-5-10(2)20(9)16(21)13-7-11-6-12(18)8-14(19)15(11)23-17(13)22/h6-10H,3-5H2,1-2H3.
What are the key properties of 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one?
6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one has a molecular weight of 354.23 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 6486690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).