(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol

C11H12Br2N2O4 — CID 118129101

IUPAC(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)c1nc2cc(Br)c(Br)cc2[nH]1
InChIInChI=1S/C11H12Br2N2O4/c12-4-1-6-7(2-5(4)13)15-11(14-6)10(19)9(18)8(17)3-16/h1-2,8-10,16-19H,3H2,(H,14,15)/t8-,9+,10-/m1/s1
InChIKeySFAJZJNIFXHXDG-KXUCPTDWSA-N
MW396.04 g/mol
LogP0.84
Rot. Bonds4

About (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol

(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (PubChem CID 118129101) has the molecular formula C11H12Br2N2O4 and a molecular weight of 396.04 g/mol. Its IUPAC name is (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
PubChem CID118129101
Molecular FormulaC11H12Br2N2O4
Molecular Weight396.04 g/mol
Exact Mass393.92
IUPAC Name(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)c1nc2cc(Br)c(Br)cc2[nH]1
InChIInChI=1S/C11H12Br2N2O4/c12-4-1-6-7(2-5(4)13)15-11(14-6)10(19)9(18)8(17)3-16/h1-2,8-10,16-19H,3H2,(H,14,15)/t8-,9+,10-/m1/s1
InChIKeySFAJZJNIFXHXDG-KXUCPTDWSA-N
XLogP0.84
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 118153840
(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
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 163787245
(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
(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)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 765476

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (CID 118129101) is (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@H](O)[C@@H](O)c1nc2cc(Br)c(Br)cc2[nH]1.
What is the InChIKey of (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is SFAJZJNIFXHXDG-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H12Br2N2O4/c12-4-1-6-7(2-5(4)13)15-11(14-6)10(19)9(18)8(17)3-16/h1-2,8-10,16-19H,3H2,(H,14,15)/t8-,9+,10-/m1/s1.
What are the key properties of (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 396.04 g/mol, XLogP of 0.84, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 118129101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).