13-chloro-2,2-dimethyltridecanenitrile

C15H28ClN — CID 11680453

IUPAC13-chloro-2,2-dimethyltridecanenitrile
SMILESCC(C)(C#N)CCCCCCCCCCCCl
InChIInChI=1S/C15H28ClN/c1-15(2,14-17)12-10-8-6-4-3-5-7-9-11-13-16/h3-13H2,1-2H3
InChIKeyRNRIOBSLQHJJMW-UHFFFAOYSA-N
MW257.85 g/mol
LogP5.68
Rot. Bonds11

About 13-chloro-2,2-dimethyltridecanenitrile

13-chloro-2,2-dimethyltridecanenitrile (PubChem CID 11680453) has the molecular formula C15H28ClN and a molecular weight of 257.85 g/mol. Its IUPAC name is 13-chloro-2,2-dimethyltridecanenitrile.

Molecular Properties

Compound Name13-chloro-2,2-dimethyltridecanenitrile
PubChem CID11680453
Molecular FormulaC15H28ClN
Molecular Weight257.85 g/mol
Exact Mass257.19
IUPAC Name13-chloro-2,2-dimethyltridecanenitrile
SMILESCC(C)(C#N)CCCCCCCCCCCCl
InChIInChI=1S/C15H28ClN/c1-15(2,14-17)12-10-8-6-4-3-5-7-9-11-13-16/h3-13H2,1-2H3
InChIKeyRNRIOBSLQHJJMW-UHFFFAOYSA-N
XLogP5.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.85
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2,2-dimethyltridecanenitrile?
The IUPAC name of 13-chloro-2,2-dimethyltridecanenitrile (CID 11680453) is 13-chloro-2,2-dimethyltridecanenitrile.
What is the SMILES notation for 13-chloro-2,2-dimethyltridecanenitrile?
The canonical SMILES for 13-chloro-2,2-dimethyltridecanenitrile is CC(C)(C#N)CCCCCCCCCCCCl.
What is the InChIKey of 13-chloro-2,2-dimethyltridecanenitrile?
The InChIKey is RNRIOBSLQHJJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN/c1-15(2,14-17)12-10-8-6-4-3-5-7-9-11-13-16/h3-13H2,1-2H3.
What are the key properties of 13-chloro-2,2-dimethyltridecanenitrile?
13-chloro-2,2-dimethyltridecanenitrile has a molecular weight of 257.85 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2,2-dimethyltridecanenitrile is sourced from PubChem (CID 11680453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).