3-(4-methoxyphenyl)-4-oxooctanenitrile

C15H19NO2 — CID 134964891

IUPAC3-(4-methoxyphenyl)-4-oxooctanenitrile
SMILESCCCCC(=O)C(CC#N)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO2/c1-3-4-5-15(17)14(10-11-16)12-6-8-13(18-2)9-7-12/h6-9,14H,3-5,10H2,1-2H3
InChIKeyJCJQQEXNWQCGCK-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.45
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-oxooctanenitrile

3-(4-methoxyphenyl)-4-oxooctanenitrile (PubChem CID 134964891) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxooctanenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxooctanenitrile
PubChem CID134964891
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(4-methoxyphenyl)-4-oxooctanenitrile
SMILESCCCCC(=O)C(CC#N)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO2/c1-3-4-5-15(17)14(10-11-16)12-6-8-13(18-2)9-7-12/h6-9,14H,3-5,10H2,1-2H3
InChIKeyJCJQQEXNWQCGCK-UHFFFAOYSA-N
XLogP3.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)octan-3-one
CID 71426807
2-(4-methoxyphenyl)hexanoate
CID 19815864
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
CID 82112748
2-ethenylidene-1-(4-methoxyphenyl)hexan-1-ol
CID 102480284
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxooctanenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxooctanenitrile (CID 134964891) is 3-(4-methoxyphenyl)-4-oxooctanenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxooctanenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxooctanenitrile is CCCCC(=O)C(CC#N)c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxooctanenitrile?
The InChIKey is JCJQQEXNWQCGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-5-15(17)14(10-11-16)12-6-8-13(18-2)9-7-12/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-oxooctanenitrile?
3-(4-methoxyphenyl)-4-oxooctanenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxooctanenitrile is sourced from PubChem (CID 134964891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).