5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile

C22H24ClN3 — CID 23047331

IUPAC5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile
SMILESCCCCCCCC(C#N)(Cc1cccnc1)c1ccc(Cl)cc1C#N
InChIInChI=1S/C22H24ClN3/c1-2-3-4-5-6-11-22(17-25,14-18-8-7-12-26-16-18)21-10-9-20(23)13-19(21)15-24/h7-10,12-13,16H,2-6,11,14H2,1H3
InChIKeyQINFIHFZUJTTMD-UHFFFAOYSA-N
MW365.91 g/mol
LogP5.97
Rot. Bonds9

About 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile

5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile (PubChem CID 23047331) has the molecular formula C22H24ClN3 and a molecular weight of 365.91 g/mol. Its IUPAC name is 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile
PubChem CID23047331
Molecular FormulaC22H24ClN3
Molecular Weight365.91 g/mol
Exact Mass365.17
IUPAC Name5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile
SMILESCCCCCCCC(C#N)(Cc1cccnc1)c1ccc(Cl)cc1C#N
InChIInChI=1S/C22H24ClN3/c1-2-3-4-5-6-11-22(17-25,14-18-8-7-12-26-16-18)21-10-9-20(23)13-19(21)15-24/h7-10,12-13,16H,2-6,11,14H2,1H3
InChIKeyQINFIHFZUJTTMD-UHFFFAOYSA-N
XLogP5.97
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.91
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile (CID 23047331) is 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile is CCCCCCCC(C#N)(Cc1cccnc1)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile?
The InChIKey is QINFIHFZUJTTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3/c1-2-3-4-5-6-11-22(17-25,14-18-8-7-12-26-16-18)21-10-9-20(23)13-19(21)15-24/h7-10,12-13,16H,2-6,11,14H2,1H3.
What are the key properties of 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile?
5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile has a molecular weight of 365.91 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile is sourced from PubChem (CID 23047331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).