2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile

C9H13N3O — CID 66164450

IUPAC2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
SMILESCOC(C#N)c1cncn1C(C)C
InChIInChI=1S/C9H13N3O/c1-7(2)12-6-11-5-8(12)9(4-10)13-3/h5-7,9H,1-3H3
InChIKeyOUGPLDIZHDRWRK-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.68
Rot. Bonds3

About 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile

2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile (PubChem CID 66164450) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
PubChem CID66164450
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
SMILESCOC(C#N)c1cncn1C(C)C
InChIInChI=1S/C9H13N3O/c1-7(2)12-6-11-5-8(12)9(4-10)13-3/h5-7,9H,1-3H3
InChIKeyOUGPLDIZHDRWRK-UHFFFAOYSA-N
XLogP1.68
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-1H-imidazol-4-yl)morpholine
CID 82597427
CID 58450196
CID 58450196
CID 58450210
CID 58450210
CID 58450219
CID 58450219
1-Methyl-5-(2,2,2-trifluoro-1-methoxyethyl)imidazole
CID 58450262
CID 58450312
CID 58450312
1,2-Dimethyl-5-(2,2,2-trifluoro-1-methoxyethyl)imidazole
CID 68210670
1-Ethyl-5-(2,2,2-trifluoro-1-methoxyethyl)imidazole
CID 68229663
1-(Cyclopropylmethyl)-5-(2,2,2-trifluoro-1-methoxyethyl)imidazole
CID 68229695
1-(Cyclopropylmethyl)-4-(2,2,2-trifluoro-1-methoxyethyl)imidazole
CID 70886727
1-Methyl-4-(1,1,1-trifluorobutan-2-yloxymethyl)imidazole
CID 124178506
5-(1-Cyclopropyloxy-2,2,2-trifluoroethyl)-1-methylimidazole
CID 162560356

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile (CID 66164450) is 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile is COC(C#N)c1cncn1C(C)C.
What is the InChIKey of 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The InChIKey is OUGPLDIZHDRWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7(2)12-6-11-5-8(12)9(4-10)13-3/h5-7,9H,1-3H3.
What are the key properties of 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile has a molecular weight of 179.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(3-propan-2-ylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 66164450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).