2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile

C12H10ClN3O — CID 116880039

IUPAC2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
SMILESCOc1ccc(-c2cnc(CC#N)[nH]2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O/c1-17-8-2-3-9(10(13)6-8)11-7-15-12(16-11)4-5-14/h2-3,6-7H,4H2,1H3,(H,15,16)
InChIKeyGGCRYPOZNUVTAI-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.80
Rot. Bonds3

About 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile

2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile (PubChem CID 116880039) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
PubChem CID116880039
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
SMILESCOc1ccc(-c2cnc(CC#N)[nH]2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O/c1-17-8-2-3-9(10(13)6-8)11-7-15-12(16-11)4-5-14/h2-3,6-7H,4H2,1H3,(H,15,16)
InChIKeyGGCRYPOZNUVTAI-UHFFFAOYSA-N
XLogP2.80
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile (CID 116880039) is 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile is COc1ccc(-c2cnc(CC#N)[nH]2)c(Cl)c1.
What is the InChIKey of 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
The InChIKey is GGCRYPOZNUVTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-17-8-2-3-9(10(13)6-8)11-7-15-12(16-11)4-5-14/h2-3,6-7H,4H2,1H3,(H,15,16).
What are the key properties of 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile has a molecular weight of 247.69 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile is sourced from PubChem (CID 116880039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).