2-(4-ethoxybenzoyl)-3-methylbutanenitrile

C14H17NO2 — CID 61311634

IUPAC2-(4-ethoxybenzoyl)-3-methylbutanenitrile
SMILESCCOc1ccc(C(=O)C(C#N)C(C)C)cc1
InChIInChI=1S/C14H17NO2/c1-4-17-12-7-5-11(6-8-12)14(16)13(9-15)10(2)3/h5-8,10,13H,4H2,1-3H3
InChIKeyZANCEAVSVRVXLY-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-ethoxybenzoyl)-3-methylbutanenitrile

2-(4-ethoxybenzoyl)-3-methylbutanenitrile (PubChem CID 61311634) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(4-ethoxybenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-ethoxybenzoyl)-3-methylbutanenitrile
PubChem CID61311634
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(4-ethoxybenzoyl)-3-methylbutanenitrile
SMILESCCOc1ccc(C(=O)C(C#N)C(C)C)cc1
InChIInChI=1S/C14H17NO2/c1-4-17-12-7-5-11(6-8-12)14(16)13(9-15)10(2)3/h5-8,10,13H,4H2,1-3H3
InChIKeyZANCEAVSVRVXLY-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile
CID 79214595
2-(4-butoxybenzoyl)propanedinitrile
CID 113225564
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
CID 82076680
1-(4-ethoxyphenyl)-2-(2-methylpropylamino)propan-1-one
CID 82100788
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(4-ethoxybenzoyl)-3-methylbutanenitrile (CID 61311634) is 2-(4-ethoxybenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(4-ethoxybenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(4-ethoxybenzoyl)-3-methylbutanenitrile is CCOc1ccc(C(=O)C(C#N)C(C)C)cc1.
What is the InChIKey of 2-(4-ethoxybenzoyl)-3-methylbutanenitrile?
The InChIKey is ZANCEAVSVRVXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-17-12-7-5-11(6-8-12)14(16)13(9-15)10(2)3/h5-8,10,13H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxybenzoyl)-3-methylbutanenitrile?
2-(4-ethoxybenzoyl)-3-methylbutanenitrile has a molecular weight of 231.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 61311634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).