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

C13H16BrN3O2 — CID 55150878

IUPAC5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1cc2[nH]c(=O)[nH]c2cc1Br)C1CCCOC1
InChIInChI=1S/C13H16BrN3O2/c14-9-5-11-10(16-13(18)17-11)4-8(9)12(15)7-2-1-3-19-6-7/h4-5,7,12H,1-3,6,15H2,(H2,16,17,18)
InChIKeyLLMKHBSMGDHPBD-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.05
Rot. Bonds2

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

5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 55150878) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID55150878
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1cc2[nH]c(=O)[nH]c2cc1Br)C1CCCOC1
InChIInChI=1S/C13H16BrN3O2/c14-9-5-11-10(16-13(18)17-11)4-8(9)12(15)7-2-1-3-19-6-7/h4-5,7,12H,1-3,6,15H2,(H2,16,17,18)
InChIKeyLLMKHBSMGDHPBD-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[amino(oxan-4-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62906373
(2-bromo-4-fluorophenyl)-(oxan-3-yl)methanamine
CID 107138851
5-[amino-(2-methyloxolan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 79757917
(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107139205
(3,5-dibromophenyl)-(oxan-3-yl)methanamine
CID 107978057
5-[amino(cyclohexyl)methyl]-6-chloro-1,3-dihydrobenzimidazol-2-one
CID 82174514
(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107136978
5-bromo-6-(1-bromo-2-cyclobutylethyl)-1,3-dihydrobenzimidazol-2-one
CID 103165874
5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 65157636
5-bromo-6-[1-(methylamino)-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65156399
1H-indol-3-yl(oxan-3-yl)methanamine
CID 112742639
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
CID 63011221

Frequently Asked Questions

What is the IUPAC name of 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 55150878) is 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is NC(c1cc2[nH]c(=O)[nH]c2cc1Br)C1CCCOC1.
What is the InChIKey of 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LLMKHBSMGDHPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-9-5-11-10(16-13(18)17-11)4-8(9)12(15)7-2-1-3-19-6-7/h4-5,7,12H,1-3,6,15H2,(H2,16,17,18).
What are the key properties of 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 326.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55150878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).