5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

C12H13BrN2O2 — CID 61096710

IUPAC5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)C3CCCO3)cc2[nH]1
InChIInChI=1S/C12H13BrN2O2/c13-11(10-2-1-5-17-10)7-3-4-8-9(6-7)15-12(16)14-8/h3-4,6,10-11H,1-2,5H2,(H2,14,15,16)
InChIKeyXYRHTRQIUFXKIR-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.47
Rot. Bonds2

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

5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 61096710) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID61096710
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)C3CCCO3)cc2[nH]1
InChIInChI=1S/C12H13BrN2O2/c13-11(10-2-1-5-17-10)7-3-4-8-9(6-7)15-12(16)14-8/h3-4,6,10-11H,1-2,5H2,(H2,14,15,16)
InChIKeyXYRHTRQIUFXKIR-UHFFFAOYSA-N
XLogP2.47
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[hydroxy(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213913
5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213868
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65158100
2-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]oxolane
CID 61085309
2-[bromo-(4-propan-2-ylphenyl)methyl]oxolane
CID 61098410
5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62797798
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
6-[bromo(cyclohexyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 61098910
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
CID 63019928
5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 82174527
5-[1-(oxepan-4-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 65081705

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 61096710) is 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Br)C3CCCO3)cc2[nH]1.
What is the InChIKey of 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XYRHTRQIUFXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-11(10-2-1-5-17-10)7-3-4-8-9(6-7)15-12(16)14-8/h3-4,6,10-11H,1-2,5H2,(H2,14,15,16).
What are the key properties of 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 297.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61096710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).