4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile

C13H13N3O — CID 123506986

IUPAC4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile
SMILESCCOC(c1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C13H13N3O/c1-2-17-13(12-8-15-9-16-12)11-5-3-10(7-14)4-6-11/h3-6,8-9,13H,2H2,1H3,(H,15,16)
InChIKeyNKSXTFUKVCFERQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.41
Rot. Bonds4

About 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile

4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile (PubChem CID 123506986) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile
PubChem CID123506986
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile
SMILESCCOC(c1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C13H13N3O/c1-2-17-13(12-8-15-9-16-12)11-5-3-10(7-14)4-6-11/h3-6,8-9,13H,2H2,1H3,(H,15,16)
InChIKeyNKSXTFUKVCFERQ-UHFFFAOYSA-N
XLogP2.41
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Proxyfan
CID 6421522
Iodoproxyfan
CID 132937
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[3-(methoxymethyl)phenyl]benzonitrile
CID 11453686
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine
CID 24825522
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-phenylbenzonitrile
CID 11361710
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methylphenyl)benzonitrile
CID 11430037
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 24825510
2-[4-(1H-imidazol-4-ylmethyl)phenyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 24825519
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene
CID 24825523
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 24825524
4-(cyclohexylmethyl)-2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 24825525
(4R)-4-benzyl-2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 24825526

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile (CID 123506986) is 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile is CCOC(c1ccc(C#N)cc1)c1cnc[nH]1.
What is the InChIKey of 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile?
The InChIKey is NKSXTFUKVCFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-17-13(12-8-15-9-16-12)11-5-3-10(7-14)4-6-11/h3-6,8-9,13H,2H2,1H3,(H,15,16).
What are the key properties of 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile?
4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(1H-imidazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 123506986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).