6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one

C12H11BrFNO2 — CID 178029242

IUPAC6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one
SMILESCN(C)Cc1cc2cc(Br)c(F)cc2c(=O)o1
InChIInChI=1S/C12H11BrFNO2/c1-15(2)6-8-3-7-4-10(13)11(14)5-9(7)12(16)17-8/h3-5H,6H2,1-2H3
InChIKeyCGGNFVRGORFEKB-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.76
Rot. Bonds2

About 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one

6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one (PubChem CID 178029242) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one.

Molecular Properties

Compound Name6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one
PubChem CID178029242
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one
SMILESCN(C)Cc1cc2cc(Br)c(F)cc2c(=O)o1
InChIInChI=1S/C12H11BrFNO2/c1-15(2)6-8-3-7-4-10(13)11(14)5-9(7)12(16)17-8/h3-5H,6H2,1-2H3
InChIKeyCGGNFVRGORFEKB-UHFFFAOYSA-N
XLogP2.76
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one?
The IUPAC name of 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one (CID 178029242) is 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one.
What is the SMILES notation for 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one?
The canonical SMILES for 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one is CN(C)Cc1cc2cc(Br)c(F)cc2c(=O)o1.
What is the InChIKey of 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one?
The InChIKey is CGGNFVRGORFEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-15(2)6-8-3-7-4-10(13)11(14)5-9(7)12(16)17-8/h3-5H,6H2,1-2H3.
What are the key properties of 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one?
6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one has a molecular weight of 300.13 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(dimethylamino)methyl]-7-fluoroisochromen-1-one is sourced from PubChem (CID 178029242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).