(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol

C12H15BrN2O5 — CID 163787245

IUPAC(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
SMILESOCC(O)[C@H](O)C(O)C(O)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H15BrN2O5/c13-5-1-2-6-7(3-5)15-12(14-6)11(20)10(19)9(18)8(17)4-16/h1-3,8-11,16-20H,4H2,(H,14,15)/t8?,9-,10?,11?/m0/s1
InChIKeyMTPKCNZDYQNEHL-ZQOALKFFSA-N
MW347.17 g/mol
LogP-0.57
Rot. Bonds5

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

(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol (PubChem CID 163787245) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
PubChem CID163787245
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
SMILESOCC(O)[C@H](O)C(O)C(O)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H15BrN2O5/c13-5-1-2-6-7(3-5)15-12(14-6)11(20)10(19)9(18)8(17)4-16/h1-3,8-11,16-20H,4H2,(H,14,15)/t8?,9-,10?,11?/m0/s1
InChIKeyMTPKCNZDYQNEHL-ZQOALKFFSA-N
XLogP-0.57
TPSA129.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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
(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-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118129101
(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
[(2S,3R)-4-(6-bromo-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroxybutyl] formate
CID 118151469
(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
CID 118129027
(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118128789
(1S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151429

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
The IUPAC name of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol (CID 163787245) is (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
The canonical SMILES for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol is OCC(O)[C@H](O)C(O)C(O)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
The InChIKey is MTPKCNZDYQNEHL-ZQOALKFFSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c13-5-1-2-6-7(3-5)15-12(14-6)11(20)10(19)9(18)8(17)4-16/h1-3,8-11,16-20H,4H2,(H,14,15)/t8?,9-,10?,11?/m0/s1.
What are the key properties of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol?
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol has a molecular weight of 347.17 g/mol, XLogP of -0.57, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 163787245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).