4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile

C13H11N3O2 — CID 22464402

IUPAC4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2cncc2C=O)ccc1C#N
InChIInChI=1S/C13H11N3O2/c1-18-13-4-10(2-3-11(13)5-14)7-16-9-15-6-12(16)8-17/h2-4,6,8-9H,7H2,1H3
InChIKeyCGMMQOGAAVPKGE-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.62
Rot. Bonds4

About 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile

4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 22464402) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID22464402
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2cncc2C=O)ccc1C#N
InChIInChI=1S/C13H11N3O2/c1-18-13-4-10(2-3-11(13)5-14)7-16-9-15-6-12(16)8-17/h2-4,6,8-9H,7H2,1H3
InChIKeyCGMMQOGAAVPKGE-UHFFFAOYSA-N
XLogP1.62
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
CID 106788437
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
CID 106787922
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788475
4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 106788410

Frequently Asked Questions

What is the IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile (CID 22464402) is 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile is COc1cc(Cn2cncc2C=O)ccc1C#N.
What is the InChIKey of 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is CGMMQOGAAVPKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-13-4-10(2-3-11(13)5-14)7-16-9-15-6-12(16)8-17/h2-4,6,8-9H,7H2,1H3.
What are the key properties of 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile?
4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 22464402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).