2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile

C13H13N3O2 — CID 82386420

IUPAC2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2ncc(CC#N)[nH]2)cc1OC
InChIInChI=1S/C13H13N3O2/c1-17-11-4-3-9(7-12(11)18-2)13-15-8-10(16-13)5-6-14/h3-4,7-8H,5H2,1-2H3,(H,15,16)
InChIKeyVAHZLMIOCBYTEB-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile

2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile (PubChem CID 82386420) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile
PubChem CID82386420
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2ncc(CC#N)[nH]2)cc1OC
InChIInChI=1S/C13H13N3O2/c1-17-11-4-3-9(7-12(11)18-2)13-15-8-10(16-13)5-6-14/h3-4,7-8H,5H2,1-2H3,(H,15,16)
InChIKeyVAHZLMIOCBYTEB-UHFFFAOYSA-N
XLogP2.16
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile
CID 130296755
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-5-yl]acetonitrile
CID 130296779
[2-(4-methoxy-3-methylphenyl)-1H-imidazol-5-yl]methanol
CID 63108344
2-[2-(3-bromophenyl)-1H-imidazol-5-yl]acetonitrile
CID 82380050
[2-(3-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]methanol
CID 65022073
2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62250258
2-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 43654596
2-[2-[(2-methoxyphenyl)methyl]-1H-imidazol-5-yl]acetonitrile
CID 96602601
5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
CID 174640688
N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 106951277
N-[[2-(4-fluoro-3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 107923117
sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride
CID 159857019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile (CID 82386420) is 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile is COc1ccc(-c2ncc(CC#N)[nH]2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile?
The InChIKey is VAHZLMIOCBYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-17-11-4-3-9(7-12(11)18-2)13-15-8-10(16-13)5-6-14/h3-4,7-8H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile?
2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile is sourced from PubChem (CID 82386420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).