1-(1-adamantylmethyl)-5-bromopyridin-2-one

C16H20BrNO — CID 86681275

IUPAC1-(1-adamantylmethyl)-5-bromopyridin-2-one
SMILESO=c1ccc(Br)cn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20BrNO/c17-14-1-2-15(19)18(9-14)10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,9,11-13H,3-8,10H2
InChIKeyMLVGBDNKBHDKOQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.83
Rot. Bonds2

About 1-(1-adamantylmethyl)-5-bromopyridin-2-one

1-(1-adamantylmethyl)-5-bromopyridin-2-one (PubChem CID 86681275) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-5-bromopyridin-2-one.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-5-bromopyridin-2-one
PubChem CID86681275
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name1-(1-adamantylmethyl)-5-bromopyridin-2-one
SMILESO=c1ccc(Br)cn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20BrNO/c17-14-1-2-15(19)18(9-14)10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,9,11-13H,3-8,10H2
InChIKeyMLVGBDNKBHDKOQ-UHFFFAOYSA-N
XLogP3.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-5-bromopyridin-2-one?
The IUPAC name of 1-(1-adamantylmethyl)-5-bromopyridin-2-one (CID 86681275) is 1-(1-adamantylmethyl)-5-bromopyridin-2-one.
What is the SMILES notation for 1-(1-adamantylmethyl)-5-bromopyridin-2-one?
The canonical SMILES for 1-(1-adamantylmethyl)-5-bromopyridin-2-one is O=c1ccc(Br)cn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-5-bromopyridin-2-one?
The InChIKey is MLVGBDNKBHDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-14-1-2-15(19)18(9-14)10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,9,11-13H,3-8,10H2.
What are the key properties of 1-(1-adamantylmethyl)-5-bromopyridin-2-one?
1-(1-adamantylmethyl)-5-bromopyridin-2-one has a molecular weight of 322.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-5-bromopyridin-2-one is sourced from PubChem (CID 86681275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).