6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one

C16H11Br2NO4 — CID 162359792

IUPAC6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one
SMILESCOc1cnc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)cc1OC
InChIInChI=1S/C16H11Br2NO4/c1-21-14-5-11(19-7-15(14)22-2)13-6-12(20)9-3-8(17)4-10(18)16(9)23-13/h3-7H,1-2H3
InChIKeyCMTBYKYHKVUISM-UHFFFAOYSA-N
MW441.08 g/mol
LogP4.40
Rot. Bonds3

About 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one

6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one (PubChem CID 162359792) has the molecular formula C16H11Br2NO4 and a molecular weight of 441.08 g/mol. Its IUPAC name is 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one
PubChem CID162359792
Molecular FormulaC16H11Br2NO4
Molecular Weight441.08 g/mol
Exact Mass438.91
IUPAC Name6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one
SMILESCOc1cnc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)cc1OC
InChIInChI=1S/C16H11Br2NO4/c1-21-14-5-11(19-7-15(14)22-2)13-6-12(20)9-3-8(17)4-10(18)16(9)23-13/h3-7H,1-2H3
InChIKeyCMTBYKYHKVUISM-UHFFFAOYSA-N
XLogP4.40
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.08
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one?
The IUPAC name of 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one (CID 162359792) is 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one.
What is the SMILES notation for 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one?
The canonical SMILES for 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one is COc1cnc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)cc1OC.
What is the InChIKey of 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one?
The InChIKey is CMTBYKYHKVUISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO4/c1-21-14-5-11(19-7-15(14)22-2)13-6-12(20)9-3-8(17)4-10(18)16(9)23-13/h3-7H,1-2H3.
What are the key properties of 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one?
6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one has a molecular weight of 441.08 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-(4,5-dimethoxy-2-pyridinyl)chromen-4-one is sourced from PubChem (CID 162359792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).