[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate

C12H13BrN2O6 — CID 118151469

IUPAC[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate
SMILESO=COC(O)[C@@H](O)[C@H](O)C(O)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN2O6/c13-5-1-2-6-7(3-5)15-11(14-6)9(18)8(17)10(19)12(20)21-4-16/h1-4,8-10,12,17-20H,(H,14,15)/t8-,9?,10+,12?/m1/s1
InChIKeyQRBDDTFLIWUOGH-HUXNSBQSSA-N
MW361.15 g/mol
LogP-0.43
Rot. Bonds6

About [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate

[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate (PubChem CID 118151469) has the molecular formula C12H13BrN2O6 and a molecular weight of 361.15 g/mol. Its IUPAC name is [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate.

Molecular Properties

Compound Name[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate
PubChem CID118151469
Molecular FormulaC12H13BrN2O6
Molecular Weight361.15 g/mol
Exact Mass360.00
IUPAC Name[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate
SMILESO=COC(O)[C@@H](O)[C@H](O)C(O)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN2O6/c13-5-1-2-6-7(3-5)15-11(14-6)9(18)8(17)10(19)12(20)21-4-16/h1-4,8-10,12,17-20H,(H,14,15)/t8-,9?,10+,12?/m1/s1
InChIKeyQRBDDTFLIWUOGH-HUXNSBQSSA-N
XLogP-0.43
TPSA135.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate?
The IUPAC name of [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate (CID 118151469) is [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate.
What is the SMILES notation for [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate?
The canonical SMILES for [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate is O=COC(O)[C@@H](O)[C@H](O)C(O)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate?
The InChIKey is QRBDDTFLIWUOGH-HUXNSBQSSA-N. The full InChI is InChI=1S/C12H13BrN2O6/c13-5-1-2-6-7(3-5)15-11(14-6)9(18)8(17)10(19)12(20)21-4-16/h1-4,8-10,12,17-20H,(H,14,15)/t8-,9?,10+,12?/m1/s1.
What are the key properties of [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate?
[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate has a molecular weight of 361.15 g/mol, XLogP of -0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate is sourced from PubChem (CID 118151469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).