6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole

C12H13BrN2O2 — CID 143479470

IUPAC6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole
SMILESCC1(C)OC[C@H](c2nc3ccc(Br)cc3[nH]2)O1
InChIInChI=1S/C12H13BrN2O2/c1-12(2)16-6-10(17-12)11-14-8-4-3-7(13)5-9(8)15-11/h3-5,10H,6H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyFWJUXEDGQIHPPG-SNVBAGLBSA-N
MW297.15 g/mol
LogP3.15
Rot. Bonds1

About 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole

6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole (PubChem CID 143479470) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole
PubChem CID143479470
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole
SMILESCC1(C)OC[C@H](c2nc3ccc(Br)cc3[nH]2)O1
InChIInChI=1S/C12H13BrN2O2/c1-12(2)16-6-10(17-12)11-14-8-4-3-7(13)5-9(8)15-11/h3-5,10H,6H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyFWJUXEDGQIHPPG-SNVBAGLBSA-N
XLogP3.15
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-1H-1,3-benzodiazole
CID 610979
2-(1-methoxyethyl)-1H-1,3-benzodiazole
CID 45078472
5-Bromo-1H-benzimidazole-2-carboxylic acid
CID 23189704
2-(ethoxymethyl)-1H-benzimidazole
CID 267656
methyl 6-bromo-1H-1,3-benzodiazole-2-carboxylate
CID 46839987
ethyl 2-(5-bromo-1H-1,3-benzodiazol-2-yl)acetate
CID 53396432
4-Bromo-2-(hydroxymethyl)benzimidazole
CID 71129150
methyl 4-bromo-1H-1,3-benzodiazole-2-carboxylate
CID 130507320
2-(diethoxymethyl)-1H-benzimidazole
CID 4913035
methyl N-(6-bromo-1H-benzimidazol-2-yl)carbamate
CID 290654
ethyl 5-bromo-6-fluoro-1H-1,3-benzodiazole-2-carboxylate
CID 79630918
sodium 6-bromo-1H-1,3-benzodiazole-2-carboxylate
CID 155895894

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole (CID 143479470) is 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole is CC1(C)OC[C@H](c2nc3ccc(Br)cc3[nH]2)O1.
What is the InChIKey of 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole?
The InChIKey is FWJUXEDGQIHPPG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-12(2)16-6-10(17-12)11-14-8-4-3-7(13)5-9(8)15-11/h3-5,10H,6H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole?
6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole has a molecular weight of 297.15 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-benzimidazole is sourced from PubChem (CID 143479470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).