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

C11H13ClN2O4 — CID 72947841

IUPAC(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H13ClN2O4/c12-5-1-2-6-7(3-5)14-11(13-6)10(18)9(17)8(16)4-15/h1-3,8-10,15-18H,4H2,(H,13,14)/t8-,9-,10+/m1/s1
InChIKeyBKHRWVDCLSMCCN-BBBLOLIVSA-N
MW272.69 g/mol
LogP-0.04
Rot. Bonds4

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

(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (PubChem CID 72947841) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
PubChem CID72947841
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H13ClN2O4/c12-5-1-2-6-7(3-5)14-11(13-6)10(18)9(17)8(16)4-15/h1-3,8-10,15-18H,4H2,(H,13,14)/t8-,9-,10+/m1/s1
InChIKeyBKHRWVDCLSMCCN-BBBLOLIVSA-N
XLogP-0.04
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (CID 72947841) is (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is BKHRWVDCLSMCCN-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c12-5-1-2-6-7(3-5)14-11(13-6)10(18)9(17)8(16)4-15/h1-3,8-10,15-18H,4H2,(H,13,14)/t8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 272.69 g/mol, XLogP of -0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 72947841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).