cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate

C12H15N3O3 — CID 3008193

IUPACcyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate
SMILESCc1nc(C(=O)OCC#N)cn1C1CCCCO1
InChIInChI=1S/C12H15N3O3/c1-9-14-10(12(16)18-7-5-13)8-15(9)11-4-2-3-6-17-11/h8,11H,2-4,6-7H2,1H3
InChIKeyUHARUHJAHICASV-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.57
Rot. Bonds3

About cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate

cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate (PubChem CID 3008193) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate
PubChem CID3008193
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namecyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate
SMILESCc1nc(C(=O)OCC#N)cn1C1CCCCO1
InChIInChI=1S/C12H15N3O3/c1-9-14-10(12(16)18-7-5-13)8-15(9)11-4-2-3-6-17-11/h8,11H,2-4,6-7H2,1H3
InChIKeyUHARUHJAHICASV-UHFFFAOYSA-N
XLogP1.57
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate?
The IUPAC name of cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate (CID 3008193) is cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate?
The canonical SMILES for cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate is Cc1nc(C(=O)OCC#N)cn1C1CCCCO1.
What is the InChIKey of cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate?
The InChIKey is UHARUHJAHICASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9-14-10(12(16)18-7-5-13)8-15(9)11-4-2-3-6-17-11/h8,11H,2-4,6-7H2,1H3.
What are the key properties of cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate?
cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-methyl-1-(oxan-2-yl)imidazole-4-carboxylate is sourced from PubChem (CID 3008193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).