2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile

C12H13N3O — CID 830151

IUPAC2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
SMILESC[C@H](O)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C12H13N3O/c1-9(16)8-15-11-5-3-2-4-10(11)14-12(15)6-7-13/h2-5,9,16H,6,8H2,1H3/t9-/m0/s1
InChIKeyUYGRKYOGRXVHAT-VIFPVBQESA-N
MW215.26 g/mol
LogP1.48
Rot. Bonds3

About 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile

2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile (PubChem CID 830151) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
PubChem CID830151
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
SMILESC[C@H](O)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C12H13N3O/c1-9(16)8-15-11-5-3-2-4-10(11)14-12(15)6-7-13/h2-5,9,16H,6,8H2,1H3/t9-/m0/s1
InChIKeyUYGRKYOGRXVHAT-VIFPVBQESA-N
XLogP1.48
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
(2S)-1-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 51975802
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
CID 64582098
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
(2R)-1-(2-methylsulfanylbenzimidazol-1-yl)propan-2-ol
CID 67563513
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile
CID 63637927

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile (CID 830151) is 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile is C[C@H](O)Cn1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is UYGRKYOGRXVHAT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(16)8-15-11-5-3-2-4-10(11)14-12(15)6-7-13/h2-5,9,16H,6,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile?
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 830151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).