2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile

C16H21NO3 — CID 43157026

IUPAC2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-4-5-6-7-14(18)13(11-17)12-8-9-15(19-2)16(10-12)20-3/h8-10,13H,4-7H2,1-3H3
InChIKeyLYQMHNZGRKSTPU-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.46
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile

2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile (PubChem CID 43157026) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
PubChem CID43157026
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-4-5-6-7-14(18)13(11-17)12-8-9-15(19-2)16(10-12)20-3/h8-10,13H,4-7H2,1-3H3
InChIKeyLYQMHNZGRKSTPU-UHFFFAOYSA-N
XLogP3.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
CID 112511045
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile (CID 43157026) is 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile is CCCCCC(=O)C(C#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile?
The InChIKey is LYQMHNZGRKSTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-6-7-14(18)13(11-17)12-8-9-15(19-2)16(10-12)20-3/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile?
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile has a molecular weight of 275.35 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile is sourced from PubChem (CID 43157026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).