2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile

C16H20ClNO2 — CID 114752863

IUPAC2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
SMILESCCCCCCC(=O)C(C#N)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H20ClNO2/c1-3-4-5-6-7-15(19)14(11-18)13-10-12(17)8-9-16(13)20-2/h8-10,14H,3-7H2,1-2H3
InChIKeyCQPJCOXQVDFFAM-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.50
Rot. Bonds8

About 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile

2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile (PubChem CID 114752863) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
PubChem CID114752863
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
SMILESCCCCCCC(=O)C(C#N)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H20ClNO2/c1-3-4-5-6-7-15(19)14(11-18)13-10-12(17)8-9-16(13)20-2/h8-10,14H,3-7H2,1-2H3
InChIKeyCQPJCOXQVDFFAM-UHFFFAOYSA-N
XLogP4.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
CID 79095982
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile (CID 114752863) is 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile is CCCCCCC(=O)C(C#N)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile?
The InChIKey is CQPJCOXQVDFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-3-4-5-6-7-15(19)14(11-18)13-10-12(17)8-9-16(13)20-2/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile has a molecular weight of 293.79 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile is sourced from PubChem (CID 114752863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).