ethane;4-(3-oxobutoxy)benzonitrile

C13H17NO2 — CID 91075303

IUPACethane;4-(3-oxobutoxy)benzonitrile
SMILESCC.CC(=O)CCOc1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2.C2H6/c1-9(13)6-7-14-11-4-2-10(8-12)3-5-11;1-2/h2-5H,6-7H2,1H3;1-2H3
InChIKeyJACFYUVERUDNGD-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.94
Rot. Bonds4

About ethane;4-(3-oxobutoxy)benzonitrile

ethane;4-(3-oxobutoxy)benzonitrile (PubChem CID 91075303) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethane;4-(3-oxobutoxy)benzonitrile.

Molecular Properties

Compound Nameethane;4-(3-oxobutoxy)benzonitrile
PubChem CID91075303
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethane;4-(3-oxobutoxy)benzonitrile
SMILESCC.CC(=O)CCOc1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2.C2H6/c1-9(13)6-7-14-11-4-2-10(8-12)3-5-11;1-2/h2-5H,6-7H2,1H3;1-2H3
InChIKeyJACFYUVERUDNGD-UHFFFAOYSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
5-(4-cyanophenoxy)pentanoic acid
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6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
2-[2-(4-cyanophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60696515
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
3-(5-oxohexoxy)benzonitrile
CID 62030651
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-oxobutoxy)benzonitrile?
The IUPAC name of ethane;4-(3-oxobutoxy)benzonitrile (CID 91075303) is ethane;4-(3-oxobutoxy)benzonitrile.
What is the SMILES notation for ethane;4-(3-oxobutoxy)benzonitrile?
The canonical SMILES for ethane;4-(3-oxobutoxy)benzonitrile is CC.CC(=O)CCOc1ccc(C#N)cc1.
What is the InChIKey of ethane;4-(3-oxobutoxy)benzonitrile?
The InChIKey is JACFYUVERUDNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C2H6/c1-9(13)6-7-14-11-4-2-10(8-12)3-5-11;1-2/h2-5H,6-7H2,1H3;1-2H3.
What are the key properties of ethane;4-(3-oxobutoxy)benzonitrile?
ethane;4-(3-oxobutoxy)benzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-oxobutoxy)benzonitrile is sourced from PubChem (CID 91075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).