1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol

C11H14N2O3 — CID 170818053

IUPAC1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol
SMILESCc1nc2ccc(C(O)C(O)CO)cc2[nH]1
InChIInChI=1S/C11H14N2O3/c1-6-12-8-3-2-7(4-9(8)13-6)11(16)10(15)5-14/h2-4,10-11,14-16H,5H2,1H3,(H,12,13)
InChIKeyZCXQLEYRFWKRMN-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.26
Rot. Bonds3

About 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol

1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol (PubChem CID 170818053) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol
PubChem CID170818053
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol
SMILESCc1nc2ccc(C(O)C(O)CO)cc2[nH]1
InChIInChI=1S/C11H14N2O3/c1-6-12-8-3-2-7(4-9(8)13-6)11(16)10(15)5-14/h2-4,10-11,14-16H,5H2,1H3,(H,12,13)
InChIKeyZCXQLEYRFWKRMN-UHFFFAOYSA-N
XLogP0.26
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-propan-2-yl-1H-benzimidazole
CID 21069154
methylamino-(2-methyl-3H-benzimidazol-5-yl)methanol
CID 116954709
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-amine
CID 82491804
ethyl 2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 117340177
1-(2-methyl-3H-benzimidazol-5-yl)-3-methylsulfanylpropan-1-ol
CID 116831151
hydrazinyl-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 116947494
3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol
CID 116831290
2,2,2-trifluoro-1-(2-methyl-3H-benzimidazol-5-yl)ethanamine
CID 116947203
4-(dimethylamino)-4-(2-methyl-3H-benzimidazol-5-yl)butan-2-one
CID 116910560
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
CID 116942840
3-amino-N-methyl-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 116850693
2-(dimethylamino)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 116914786

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol?
The IUPAC name of 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol (CID 170818053) is 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol.
What is the SMILES notation for 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol?
The canonical SMILES for 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol is Cc1nc2ccc(C(O)C(O)CO)cc2[nH]1.
What is the InChIKey of 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol?
The InChIKey is ZCXQLEYRFWKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6-12-8-3-2-7(4-9(8)13-6)11(16)10(15)5-14/h2-4,10-11,14-16H,5H2,1H3,(H,12,13).
What are the key properties of 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol?
1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol has a molecular weight of 222.24 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol is sourced from PubChem (CID 170818053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).