4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile

C11H11N3O2 — CID 171901123

IUPAC4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C11H11N3O2/c12-5-4-9(15)11(16)7-2-1-3-8-10(7)14-6-13-8/h1-3,6,9,11,15-16H,4H2,(H,13,14)
InChIKeyUDIASRXKZCSZOM-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.87
Rot. Bonds3

About 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile

4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile (PubChem CID 171901123) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile
PubChem CID171901123
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C11H11N3O2/c12-5-4-9(15)11(16)7-2-1-3-8-10(7)14-6-13-8/h1-3,6,9,11,15-16H,4H2,(H,13,14)
InChIKeyUDIASRXKZCSZOM-UHFFFAOYSA-N
XLogP0.87
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171858106
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
1-(1H-benzimidazol-4-yl)ethanamine
CID 82415420
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
4-(2,5-dibromophenyl)-3,4-dihydroxybutanenitrile
CID 171902047
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
CID 171901161

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile (CID 171901123) is 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cccc2[nH]cnc12.
What is the InChIKey of 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile?
The InChIKey is UDIASRXKZCSZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-5-4-9(15)11(16)7-2-1-3-8-10(7)14-6-13-8/h1-3,6,9,11,15-16H,4H2,(H,13,14).
What are the key properties of 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile?
4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile has a molecular weight of 217.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).