5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile

C13H13N3O — CID 83130969

IUPAC5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile
SMILESCCn1ccnc1Cc1ccc(O)c(C#N)c1
InChIInChI=1S/C13H13N3O/c1-2-16-6-5-15-13(16)8-10-3-4-12(17)11(7-10)9-14/h3-7,17H,2,8H2,1H3
InChIKeyAFKATWIWNFJWSE-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.07
Rot. Bonds3

About 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile

5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile (PubChem CID 83130969) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile
PubChem CID83130969
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile
SMILESCCn1ccnc1Cc1ccc(O)c(C#N)c1
InChIInChI=1S/C13H13N3O/c1-2-16-6-5-15-13(16)8-10-3-4-12(17)11(7-10)9-14/h3-7,17H,2,8H2,1H3
InChIKeyAFKATWIWNFJWSE-UHFFFAOYSA-N
XLogP2.07
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1-ethylimidazol-2-yl)methyl]phenyl]-N-methylmethanamine
CID 79738325
2-[(1-ethylimidazol-2-yl)methyl]pyridin-3-ol
CID 83129951
1-[3-[(1-ethylimidazol-2-yl)methyl]phenyl]-N-methylmethanamine
CID 79738227
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]ethanamine
CID 79738825
[2-chloro-5-[(1-ethylimidazol-2-yl)methyl]phenyl]methanamine
CID 114076779
5-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroinden-1-one
CID 114080985
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79738438
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]propan-2-amine
CID 79738337
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 114012520
4-[[2-[(4-chlorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561420
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561404

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile?
The IUPAC name of 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile (CID 83130969) is 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile is CCn1ccnc1Cc1ccc(O)c(C#N)c1.
What is the InChIKey of 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile?
The InChIKey is AFKATWIWNFJWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-16-6-5-15-13(16)8-10-3-4-12(17)11(7-10)9-14/h3-7,17H,2,8H2,1H3.
What are the key properties of 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile?
5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylimidazol-2-yl)methyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 83130969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).