(2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile

C9H13N3 — CID 124559917

IUPAC(2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile
SMILESCCc1nc(C)cn1[C@@H](C)C#N
InChIInChI=1S/C9H13N3/c1-4-9-11-7(2)6-12(9)8(3)5-10/h6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyJJJIHUKWJSHBFD-QMMMGPOBSA-N
MW163.22 g/mol
LogP1.84
Rot. Bonds2

About (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile

(2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile (PubChem CID 124559917) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile
PubChem CID124559917
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name(2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile
SMILESCCc1nc(C)cn1[C@@H](C)C#N
InChIInChI=1S/C9H13N3/c1-4-9-11-7(2)6-12(9)8(3)5-10/h6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyJJJIHUKWJSHBFD-QMMMGPOBSA-N
XLogP1.84
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-(2-methylimidazol-1-yl)propanenitrile
CID 70158711
2-ethyl-4-methylimidazol-1-amine
CID 154091770
N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide
CID 87583751
6-[1-(2-ethyl-4-methylimidazol-1-yl)pentyl]-1,3,5-triazine-2,4-diamine
CID 175127934
(2-ethyl-4-methylimidazol-1-yl)methanamine
CID 141279094
2-butan-2-yl-4-methyl-1-propan-2-ylimidazole
CID 129190892
ethane;2-ethyl-4-methyl-1-propylimidazole
CID 156794089
2-ethyl-1-propan-2-ylimidazol-4-ol
CID 13150380
1-(2-hexyl-4-methylimidazol-1-yl)ethanamine
CID 174643052
2-[2-(methylaminomethyl)imidazol-1-yl]propanenitrile
CID 62221599
4-methyl-1-propan-2-yl-2-(propan-2-ylsulfonylmethyl)imidazole
CID 117187589
2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid
CID 101322738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile?
The IUPAC name of (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile (CID 124559917) is (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile.
What is the SMILES notation for (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile?
The canonical SMILES for (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile is CCc1nc(C)cn1[C@@H](C)C#N.
What is the InChIKey of (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile?
The InChIKey is JJJIHUKWJSHBFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-9-11-7(2)6-12(9)8(3)5-10/h6,8H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile?
(2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethyl-4-methylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 124559917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).