1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide

C12H15BrN2O3 — CID 141132278

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
SMILESBr.O=C1NCCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3.BrH/c15-12-13-4-1-5-14(12)7-9-2-3-10-11(6-9)17-8-16-10;/h2-3,6H,1,4-5,7-8H2,(H,13,15);1H
InChIKeyOMVQZMFTHVWVSM-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.91
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide

1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide (PubChem CID 141132278) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
PubChem CID141132278
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
SMILESBr.O=C1NCCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3.BrH/c15-12-13-4-1-5-14(12)7-9-2-3-10-11(6-9)17-8-16-10;/h2-3,6H,1,4-5,7-8H2,(H,13,15);1H
InChIKeyOMVQZMFTHVWVSM-UHFFFAOYSA-N
XLogP1.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(1,3-benzodioxol-5-yl)-1,3-diazinan-2-one
CID 115370915
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
1-(thiophen-3-ylmethyl)-1,3-diazinan-2-one
CID 115371154
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10450067
1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 74234017
1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
CID 62906981
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide (CID 141132278) is 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide is Br.O=C1NCCCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide?
The InChIKey is OMVQZMFTHVWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3.BrH/c15-12-13-4-1-5-14(12)7-9-2-3-10-11(6-9)17-8-16-10;/h2-3,6H,1,4-5,7-8H2,(H,13,15);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide?
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide has a molecular weight of 315.17 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide is sourced from PubChem (CID 141132278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).