4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile

C13H13N3O — CID 106717623

IUPAC4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cnc(CO)c1
InChIInChI=1S/C13H13N3O/c1-10-4-11(5-14)2-3-12(10)6-16-7-13(8-17)15-9-16/h2-4,7,9,17H,6,8H2,1H3
InChIKeyPJKKDCGLUWCTLT-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.60
Rot. Bonds3

About 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile

4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 106717623) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
PubChem CID106717623
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cnc(CO)c1
InChIInChI=1S/C13H13N3O/c1-10-4-11(5-14)2-3-12(10)6-16-7-13(8-17)15-9-16/h2-4,7,9,17H,6,8H2,1H3
InChIKeyPJKKDCGLUWCTLT-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
CID 114485000
[1-[(5-fluoro-2-methylphenyl)methyl]imidazol-4-yl]methanol
CID 106717550
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 106721249
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile (CID 106717623) is 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cnc(CO)c1.
What is the InChIKey of 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is PJKKDCGLUWCTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-4-11(5-14)2-3-12(10)6-16-7-13(8-17)15-9-16/h2-4,7,9,17H,6,8H2,1H3.
What are the key properties of 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 106717623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).