1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride

C12H14BrClN4O2 — CID 120860417

IUPAC1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
SMILESCl.NC1(c2noc(Cn3cc(Br)ccc3=O)n2)CCC1
InChIInChI=1S/C12H13BrN4O2.ClH/c13-8-2-3-10(18)17(6-8)7-9-15-11(16-19-9)12(14)4-1-5-12;/h2-3,6H,1,4-5,7,14H2;1H
InChIKeyNLGDFVZELBPJOS-UHFFFAOYSA-N
MW361.63 g/mol
LogP1.80
Rot. Bonds3

About 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride

1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride (PubChem CID 120860417) has the molecular formula C12H14BrClN4O2 and a molecular weight of 361.63 g/mol. Its IUPAC name is 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
PubChem CID120860417
Molecular FormulaC12H14BrClN4O2
Molecular Weight361.63 g/mol
Exact Mass360.00
IUPAC Name1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
SMILESCl.NC1(c2noc(Cn3cc(Br)ccc3=O)n2)CCC1
InChIInChI=1S/C12H13BrN4O2.ClH/c13-8-2-3-10(18)17(6-8)7-9-15-11(16-19-9)12(14)4-1-5-12;/h2-3,6H,1,4-5,7,14H2;1H
InChIKeyNLGDFVZELBPJOS-UHFFFAOYSA-N
XLogP1.80
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride with MolForge

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Related Compounds

1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one;hydrochloride
CID 120860401
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one
CID 120852283
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 120857146
1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
CID 120856171
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione;hydrochloride
CID 120850991
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120859273
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120861919
2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 120864329
7-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 120855518
1-[5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862029
3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazolidin-4-one;hydrochloride
CID 120851157

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride?
The IUPAC name of 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride (CID 120860417) is 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride?
The canonical SMILES for 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride is Cl.NC1(c2noc(Cn3cc(Br)ccc3=O)n2)CCC1.
What is the InChIKey of 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride?
The InChIKey is NLGDFVZELBPJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2.ClH/c13-8-2-3-10(18)17(6-8)7-9-15-11(16-19-9)12(14)4-1-5-12;/h2-3,6H,1,4-5,7,14H2;1H.
What are the key properties of 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride?
1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride has a molecular weight of 361.63 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride is sourced from PubChem (CID 120860417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).