2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile

C16H21NO2 — CID 116923792

IUPAC2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile
SMILESCOc1cc(C(C)C)ccc1C(=O)C(C#N)C(C)C
InChIInChI=1S/C16H21NO2/c1-10(2)12-6-7-13(15(8-12)19-5)16(18)14(9-17)11(3)4/h6-8,10-11,14H,1-5H3
InChIKeyMLHBXWGQMWQXHE-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.80
Rot. Bonds5

About 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile

2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile (PubChem CID 116923792) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile
PubChem CID116923792
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile
SMILESCOc1cc(C(C)C)ccc1C(=O)C(C#N)C(C)C
InChIInChI=1S/C16H21NO2/c1-10(2)12-6-7-13(15(8-12)19-5)16(18)14(9-17)11(3)4/h6-8,10-11,14H,1-5H3
InChIKeyMLHBXWGQMWQXHE-UHFFFAOYSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
CID 82302738
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
2-amino-1-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-one
CID 116915369
N-tert-butyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762942
2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
CID 65434987
1-(2-methoxy-4-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanone
CID 98784318
2-methoxy-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 110762907
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
2-cyano-N-(2-methoxy-4-propan-2-ylphenyl)butanamide
CID 115188135
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile (CID 116923792) is 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile is COc1cc(C(C)C)ccc1C(=O)C(C#N)C(C)C.
What is the InChIKey of 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile?
The InChIKey is MLHBXWGQMWQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10(2)12-6-7-13(15(8-12)19-5)16(18)14(9-17)11(3)4/h6-8,10-11,14H,1-5H3.
What are the key properties of 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile?
2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 116923792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).