2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole

C13H18N4 — CID 160690132

IUPAC2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole
SMILESCCc1nc(C(C)C#N)c(C)[nH]1.c1cc[nH]c1
InChIInChI=1S/C9H13N3.C4H5N/c1-4-8-11-7(3)9(12-8)6(2)5-10;1-2-4-5-3-1/h6H,4H2,1-3H3,(H,11,12);1-5H
InChIKeyRPHKTGVHWKQWRL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.92
Rot. Bonds2

About 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole

2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole (PubChem CID 160690132) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole.

Molecular Properties

Compound Name2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole
PubChem CID160690132
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole
SMILESCCc1nc(C(C)C#N)c(C)[nH]1.c1cc[nH]c1
InChIInChI=1S/C9H13N3.C4H5N/c1-4-8-11-7(3)9(12-8)6(2)5-10;1-2-4-5-3-1/h6H,4H2,1-3H3,(H,11,12);1-5H
InChIKeyRPHKTGVHWKQWRL-UHFFFAOYSA-N
XLogP2.92
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole?
The IUPAC name of 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole (CID 160690132) is 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole.
What is the SMILES notation for 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole?
The canonical SMILES for 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole is CCc1nc(C(C)C#N)c(C)[nH]1.c1cc[nH]c1.
What is the InChIKey of 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole?
The InChIKey is RPHKTGVHWKQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.C4H5N/c1-4-8-11-7(3)9(12-8)6(2)5-10;1-2-4-5-3-1/h6H,4H2,1-3H3,(H,11,12);1-5H.
What are the key properties of 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole?
2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole has a molecular weight of 230.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole is sourced from PubChem (CID 160690132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).