(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol

C12H14Br2N2O5 — CID 118153840

IUPAC(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
SMILESOCC(O)[C@@H](O)C(O)[C@H](O)c1nc2cc(Br)c(Br)cc2[nH]1
InChIInChI=1S/C12H14Br2N2O5/c13-4-1-6-7(2-5(4)14)16-12(15-6)11(21)10(20)9(19)8(18)3-17/h1-2,8-11,17-21H,3H2,(H,15,16)/t8?,9-,10?,11+/m1/s1
InChIKeyDAFKKMFIHJWBKO-DJRKXVOMSA-N
MW426.06 g/mol
LogP0.20
Rot. Bonds5

About (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol

(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol (PubChem CID 118153840) has the molecular formula C12H14Br2N2O5 and a molecular weight of 426.06 g/mol. Its IUPAC name is (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
PubChem CID118153840
Molecular FormulaC12H14Br2N2O5
Molecular Weight426.06 g/mol
Exact Mass423.93
IUPAC Name(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
SMILESOCC(O)[C@@H](O)C(O)[C@H](O)c1nc2cc(Br)c(Br)cc2[nH]1
InChIInChI=1S/C12H14Br2N2O5/c13-4-1-6-7(2-5(4)14)16-12(15-6)11(21)10(20)9(19)8(18)3-17/h1-2,8-11,17-21H,3H2,(H,15,16)/t8?,9-,10?,11+/m1/s1
InChIKeyDAFKKMFIHJWBKO-DJRKXVOMSA-N
XLogP0.20
TPSA129.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.06
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118129101
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 163787245
(1S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151429
(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118128789
(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 131884748
(2S,3R,4R,5R)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 165358065
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 72947841
(2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151410
(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118128981
(1R,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118153866
(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
CID 118129027
[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate
CID 118151469

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
The IUPAC name of (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol (CID 118153840) is (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
The canonical SMILES for (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol is OCC(O)[C@@H](O)C(O)[C@H](O)c1nc2cc(Br)c(Br)cc2[nH]1.
What is the InChIKey of (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
The InChIKey is DAFKKMFIHJWBKO-DJRKXVOMSA-N. The full InChI is InChI=1S/C12H14Br2N2O5/c13-4-1-6-7(2-5(4)14)16-12(15-6)11(21)10(20)9(19)8(18)3-17/h1-2,8-11,17-21H,3H2,(H,15,16)/t8?,9-,10?,11+/m1/s1.
What are the key properties of (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol has a molecular weight of 426.06 g/mol, XLogP of 0.20, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 118153840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).