2-(3,4-dichlorophenyl)-3-oxoundecanenitrile

C17H21Cl2NO — CID 65427682

IUPAC2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
SMILESCCCCCCCCC(=O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO/c1-2-3-4-5-6-7-8-17(21)14(12-20)13-9-10-15(18)16(19)11-13/h9-11,14H,2-8H2,1H3
InChIKeyUWWGYDOTFVXTRW-UHFFFAOYSA-N
MW326.27 g/mol
LogP5.92
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile

2-(3,4-dichlorophenyl)-3-oxoundecanenitrile (PubChem CID 65427682) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
PubChem CID65427682
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
SMILESCCCCCCCCC(=O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO/c1-2-3-4-5-6-7-8-17(21)14(12-20)13-9-10-15(18)16(19)11-13/h9-11,14H,2-8H2,1H3
InChIKeyUWWGYDOTFVXTRW-UHFFFAOYSA-N
XLogP5.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.27
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
CID 112511045
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
CID 63952950

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile (CID 65427682) is 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile is CCCCCCCCC(=O)C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile?
The InChIKey is UWWGYDOTFVXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c1-2-3-4-5-6-7-8-17(21)14(12-20)13-9-10-15(18)16(19)11-13/h9-11,14H,2-8H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile?
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile has a molecular weight of 326.27 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-oxoundecanenitrile is sourced from PubChem (CID 65427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).