(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol

C13H17N3O2 — CID 139447792

IUPAC(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol
SMILESNc1nc2ccccc2n1[C@@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C13H17N3O2/c14-13-15-9-3-1-2-4-10(9)16(13)8-5-6-11(17)12(18)7-8/h1-4,8,11-12,17-18H,5-7H2,(H2,14,15)/t8-,11+,12-/m1/s1
InChIKeyPHHCERWAWSTTEW-JFUSQASVSA-N
MW247.30 g/mol
LogP1.07
Rot. Bonds1

About (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol

(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol (PubChem CID 139447792) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol
PubChem CID139447792
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol
SMILESNc1nc2ccccc2n1[C@@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C13H17N3O2/c14-13-15-9-3-1-2-4-10(9)16(13)8-5-6-11(17)12(18)7-8/h1-4,8,11-12,17-18H,5-7H2,(H2,14,15)/t8-,11+,12-/m1/s1
InChIKeyPHHCERWAWSTTEW-JFUSQASVSA-N
XLogP1.07
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol (CID 139447792) is (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol is Nc1nc2ccccc2n1[C@@H]1CC[C@H](O)[C@H](O)C1.
What is the InChIKey of (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol?
The InChIKey is PHHCERWAWSTTEW-JFUSQASVSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-13-15-9-3-1-2-4-10(9)16(13)8-5-6-11(17)12(18)7-8/h1-4,8,11-12,17-18H,5-7H2,(H2,14,15)/t8-,11+,12-/m1/s1.
What are the key properties of (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol?
(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol has a molecular weight of 247.30 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol is sourced from PubChem (CID 139447792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).