1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one

C17H18BrNO3 — CID 57079796

IUPAC1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one
SMILESCOCC1(C)Cc2ccc(Br)cc2C(n2ccccc2=O)O1
InChIInChI=1S/C17H18BrNO3/c1-17(11-21-2)10-12-6-7-13(18)9-14(12)16(22-17)19-8-4-3-5-15(19)20/h3-9,16H,10-11H2,1-2H3
InChIKeyKCNBMTMOYFVKTD-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.14
Rot. Bonds3

About 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one

1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one (PubChem CID 57079796) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one
PubChem CID57079796
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one
SMILESCOCC1(C)Cc2ccc(Br)cc2C(n2ccccc2=O)O1
InChIInChI=1S/C17H18BrNO3/c1-17(11-21-2)10-12-6-7-13(18)9-14(12)16(22-17)19-8-4-3-5-15(19)20/h3-9,16H,10-11H2,1-2H3
InChIKeyKCNBMTMOYFVKTD-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one?
The IUPAC name of 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one (CID 57079796) is 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one.
What is the SMILES notation for 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one?
The canonical SMILES for 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one is COCC1(C)Cc2ccc(Br)cc2C(n2ccccc2=O)O1.
What is the InChIKey of 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one?
The InChIKey is KCNBMTMOYFVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-17(11-21-2)10-12-6-7-13(18)9-14(12)16(22-17)19-8-4-3-5-15(19)20/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one?
1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one has a molecular weight of 364.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-3-(methoxymethyl)-3-methyl-1,4-dihydroisochromen-1-yl]pyridin-2-one is sourced from PubChem (CID 57079796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).