3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile

C19H20N2O — CID 178056078

IUPAC3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile
SMILESCCc1cnc(-c2cccc(C#N)c2)cc1C(=O)C(C)CC
InChIInChI=1S/C19H20N2O/c1-4-13(3)19(22)17-10-18(21-12-15(17)5-2)16-8-6-7-14(9-16)11-20/h6-10,12-13H,4-5H2,1-3H3
InChIKeyWTRJEFZMJVTIFX-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.41
Rot. Bonds5

About 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile

3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile (PubChem CID 178056078) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile
PubChem CID178056078
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile
SMILESCCc1cnc(-c2cccc(C#N)c2)cc1C(=O)C(C)CC
InChIInChI=1S/C19H20N2O/c1-4-13(3)19(22)17-10-18(21-12-15(17)5-2)16-8-6-7-14(9-16)11-20/h6-10,12-13H,4-5H2,1-3H3
InChIKeyWTRJEFZMJVTIFX-UHFFFAOYSA-N
XLogP4.41
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82105447
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2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
N-[[5-(3-cyanophenyl)pyrazin-2-yl]carbamoyl]-2,6-dimethylbenzamide
CID 21313187
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 82733378
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495
2-(3-cyanophenyl)-5-methoxy-N-[(3R,5R)-5-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 155212795
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide
CID 55939858
3-(3-methylbutanoyl)benzonitrile
CID 58853951
2-(3-methylphenyl)pyridine-4-carbonitrile
CID 102306874
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile (CID 178056078) is 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile is CCc1cnc(-c2cccc(C#N)c2)cc1C(=O)C(C)CC.
What is the InChIKey of 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile?
The InChIKey is WTRJEFZMJVTIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-4-13(3)19(22)17-10-18(21-12-15(17)5-2)16-8-6-7-14(9-16)11-20/h6-10,12-13H,4-5H2,1-3H3.
What are the key properties of 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile?
3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-4-(2-methylbutanoyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 178056078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).