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

C13H12ClN3 — CID 106720819

IUPAC4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cnc(CCl)c1
InChIInChI=1S/C13H12ClN3/c1-10-4-11(6-15)2-3-12(10)7-17-8-13(5-14)16-9-17/h2-4,8-9H,5,7H2,1H3
InChIKeyXDUYOEDPJHPPTH-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.85
Rot. Bonds3

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

4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 106720819) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
PubChem CID106720819
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cnc(CCl)c1
InChIInChI=1S/C13H12ClN3/c1-10-4-11(6-15)2-3-12(10)7-17-8-13(5-14)16-9-17/h2-4,8-9H,5,7H2,1H3
InChIKeyXDUYOEDPJHPPTH-UHFFFAOYSA-N
XLogP2.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 106721249
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
CID 114582875
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
CID 114485000
4-(chloromethyl)-1-[(2-fluorophenyl)methyl]imidazole
CID 106720825
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile (CID 106720819) is 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cnc(CCl)c1.
What is the InChIKey of 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is XDUYOEDPJHPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c1-10-4-11(6-15)2-3-12(10)7-17-8-13(5-14)16-9-17/h2-4,8-9H,5,7H2,1H3.
What are the key properties of 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile?
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 245.71 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 106720819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).