ethyl 2-(4-cyanoimidazol-1-yl)acetate

C8H9N3O2 — CID 68753735

IUPACethyl 2-(4-cyanoimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(C#N)c1
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)5-11-4-7(3-9)10-6-11/h4,6H,2,5H2,1H3
InChIKeyRICHBBLPKXJZLP-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.32
Rot. Bonds3

About ethyl 2-(4-cyanoimidazol-1-yl)acetate

ethyl 2-(4-cyanoimidazol-1-yl)acetate (PubChem CID 68753735) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 2-(4-cyanoimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyanoimidazol-1-yl)acetate
PubChem CID68753735
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-(4-cyanoimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(C#N)c1
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)5-11-4-7(3-9)10-6-11/h4,6H,2,5H2,1H3
InChIKeyRICHBBLPKXJZLP-UHFFFAOYSA-N
XLogP0.32
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Imidazole-1-acetic acid, 5-ethyl-2-nitro-, ethyl ester
CID 90184
ethyl 2-(4-methyl-1H-imidazol-1-yl)acetate
CID 237336
Ethyl (5-methyl-2-nitro-1H-imidazol-1-yl)acetate
CID 211786
2-(5-methyl-1H-imidazol-1-yl)acetic acid
CID 45156967
methyl 3-(1-methyl-1H-imidazol-5-yl)prop-2-ynoate
CID 103512298
2-(2,4-dimethyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 165589961
Methyl 1-methyl-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 101876198
Methyl 1-methyl-4-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 138984183
Ethyl 2-(4,5-dimethylimidazol-1-yl)acetate
CID 53790128
2-(4-Methyl-1H-imidazol-1-yl)acetic acid
CID 54526301
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid
CID 59571496
ethyl 4-cyano-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazole-2-carboxylate
CID 67188254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanoimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-cyanoimidazol-1-yl)acetate (CID 68753735) is ethyl 2-(4-cyanoimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-cyanoimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-cyanoimidazol-1-yl)acetate is CCOC(=O)Cn1cnc(C#N)c1.
What is the InChIKey of ethyl 2-(4-cyanoimidazol-1-yl)acetate?
The InChIKey is RICHBBLPKXJZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-13-8(12)5-11-4-7(3-9)10-6-11/h4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-cyanoimidazol-1-yl)acetate?
ethyl 2-(4-cyanoimidazol-1-yl)acetate has a molecular weight of 179.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanoimidazol-1-yl)acetate is sourced from PubChem (CID 68753735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).