(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol

C13H14BrClN2O4 — CID 54429635

IUPAC(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol
SMILESCc1cc2c(cc1Cl)nc(Br)n2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H14BrClN2O4/c1-5-2-8-7(3-6(5)15)16-13(14)17(8)12-11(20)10(19)9(18)4-21-12/h2-3,9-12,18-20H,4H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyWGOFLLJPTAUOMH-DDHJBXDOSA-N
MW377.62 g/mol
LogP1.37
Rot. Bonds1

About (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol

(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol (PubChem CID 54429635) has the molecular formula C13H14BrClN2O4 and a molecular weight of 377.62 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol
PubChem CID54429635
Molecular FormulaC13H14BrClN2O4
Molecular Weight377.62 g/mol
Exact Mass375.98
IUPAC Name(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol
SMILESCc1cc2c(cc1Cl)nc(Br)n2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H14BrClN2O4/c1-5-2-8-7(3-6(5)15)16-13(14)17(8)12-11(20)10(19)9(18)4-21-12/h2-3,9-12,18-20H,4H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyWGOFLLJPTAUOMH-DDHJBXDOSA-N
XLogP1.37
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol (CID 54429635) is (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol is Cc1cc2c(cc1Cl)nc(Br)n2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
The InChIKey is WGOFLLJPTAUOMH-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H14BrClN2O4/c1-5-2-8-7(3-6(5)15)16-13(14)17(8)12-11(20)10(19)9(18)4-21-12/h2-3,9-12,18-20H,4H2,1H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol has a molecular weight of 377.62 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 54429635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).