5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one

C13H14BrClN2O2 — CID 65157636

IUPAC5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)CC3CCCO3)cc2[nH]1
InChIInChI=1S/C13H14BrClN2O2/c14-9-6-12-11(16-13(18)17-12)5-8(9)10(15)4-7-2-1-3-19-7/h5-7,10H,1-4H2,(H2,16,17,18)
InChIKeyBCFCTMJJYMQQFT-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.47
Rot. Bonds3

About 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 65157636) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID65157636
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)CC3CCCO3)cc2[nH]1
InChIInChI=1S/C13H14BrClN2O2/c14-9-6-12-11(16-13(18)17-12)5-8(9)10(15)4-7-2-1-3-19-7/h5-7,10H,1-4H2,(H2,16,17,18)
InChIKeyBCFCTMJJYMQQFT-UHFFFAOYSA-N
XLogP3.47
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.47
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-bromo-6-[1-(methylamino)-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65156399
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65158100
5-bromo-6-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 63447759
5-bromo-6-[chloro-(2-methylcyclopropyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62375416
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]oxolane
CID 65157706
5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447584
5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 79997266
5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447673
2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane
CID 65157605
1-(2,5-dibromo-4-methylphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 81473748
5-(1-aminopropan-2-yl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 83903349

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 65157636) is 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Cl)CC3CCCO3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is BCFCTMJJYMQQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c14-9-6-12-11(16-13(18)17-12)5-8(9)10(15)4-7-2-1-3-19-7/h5-7,10H,1-4H2,(H2,16,17,18).
What are the key properties of 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 345.62 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 65157636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).