5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one

C13H16BrN3O2 — CID 79757917

IUPAC5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESCC1OCCC1C(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-6-7(2-3-19-6)12(15)8-4-10-11(5-9(8)14)17-13(18)16-10/h4-7,12H,2-3,15H2,1H3,(H2,16,17,18)
InChIKeyCRJAGYZHMDJACO-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.04
Rot. Bonds2

About 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one

5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 79757917) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID79757917
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESCC1OCCC1C(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-6-7(2-3-19-6)12(15)8-4-10-11(5-9(8)14)17-13(18)16-10/h4-7,12H,2-3,15H2,1H3,(H2,16,17,18)
InChIKeyCRJAGYZHMDJACO-UHFFFAOYSA-N
XLogP2.04
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-Amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 103207560
5-[1-Amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 103207561
5-[1-Amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 103207562
5-Bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103207563
5-Bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103207564
5-Bromo-6-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103211085
5-Bromo-6-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103211088
5-bromo-6-methyl-1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 16071020
6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24967018
6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one
CID 24967380
5-Bromo-6-methyl-1-[1-(trans-4-propoxycyclohexyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one hydrochloride
CID 66739736
5-Bromo-6-methyl-1-[1-(trans-4-ethoxycyclohexyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one hydrochloride
CID 66739975

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 79757917) is 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is CC1OCCC1C(N)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CRJAGYZHMDJACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-6-7(2-3-19-6)12(15)8-4-10-11(5-9(8)14)17-13(18)16-10/h4-7,12H,2-3,15H2,1H3,(H2,16,17,18).
What are the key properties of 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 326.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 79757917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).