5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile

C13H13N3O3 — CID 116879942

IUPAC5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile
SMILESCOc1cc(-c2cnc(C#N)[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H13N3O3/c1-17-10-4-8(5-11(18-2)13(10)19-3)9-7-15-12(6-14)16-9/h4-5,7H,1-3H3,(H,15,16)
InChIKeyLMIJHEAIFKDCCX-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.97
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile

5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile (PubChem CID 116879942) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile
PubChem CID116879942
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile
SMILESCOc1cc(-c2cnc(C#N)[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H13N3O3/c1-17-10-4-8(5-11(18-2)13(10)19-3)9-7-15-12(6-14)16-9/h4-5,7H,1-3H3,(H,15,16)
InChIKeyLMIJHEAIFKDCCX-UHFFFAOYSA-N
XLogP1.97
TPSA80.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-dimethoxy-3,4-dimethylphenyl)-1H-imidazole-2-carbonitrile
CID 116879961
5-(2,5-difluoro-4-methoxyphenyl)-1H-imidazole-2-carbonitrile
CID 116879938
5-(4-methylphenyl)-1H-imidazole-2-carbonitrile
CID 14455635
2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 57336301
methyl 4-[5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]benzoate
CID 142749790
5-(4-ethylphenyl)-1H-imidazole-2-carbonitrile
CID 14455646
2-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 82086470
5-pyridin-3-yl-1H-imidazole-2-carbonitrile
CID 116879944
1-methyl-6-[5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]indole
CID 175429008
2-[5-(4-methoxy-3,5-dimethylphenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
CID 116880587
5-[4-(2-methylpropyl)phenyl]-1H-imidazole-2-carbonitrile
CID 116879850
4-amino-2-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridine-7-carbonitrile
CID 58840756

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile (CID 116879942) is 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile is COc1cc(-c2cnc(C#N)[nH]2)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile?
The InChIKey is LMIJHEAIFKDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-17-10-4-8(5-11(18-2)13(10)19-3)9-7-15-12(6-14)16-9/h4-5,7H,1-3H3,(H,15,16).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile?
5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile has a molecular weight of 259.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 116879942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).