12-chloro-2,2-dimethyldodecanenitrile

C14H26ClN — CID 11644419

IUPAC12-chloro-2,2-dimethyldodecanenitrile
SMILESCC(C)(C#N)CCCCCCCCCCCl
InChIInChI=1S/C14H26ClN/c1-14(2,13-16)11-9-7-5-3-4-6-8-10-12-15/h3-12H2,1-2H3
InChIKeyQJEVIDWDOHUUER-UHFFFAOYSA-N
MW243.82 g/mol
LogP5.29
Rot. Bonds10

About 12-chloro-2,2-dimethyldodecanenitrile

12-chloro-2,2-dimethyldodecanenitrile (PubChem CID 11644419) has the molecular formula C14H26ClN and a molecular weight of 243.82 g/mol. Its IUPAC name is 12-chloro-2,2-dimethyldodecanenitrile.

Molecular Properties

Compound Name12-chloro-2,2-dimethyldodecanenitrile
PubChem CID11644419
Molecular FormulaC14H26ClN
Molecular Weight243.82 g/mol
Exact Mass243.18
IUPAC Name12-chloro-2,2-dimethyldodecanenitrile
SMILESCC(C)(C#N)CCCCCCCCCCCl
InChIInChI=1S/C14H26ClN/c1-14(2,13-16)11-9-7-5-3-4-6-8-10-12-15/h3-12H2,1-2H3
InChIKeyQJEVIDWDOHUUER-UHFFFAOYSA-N
XLogP5.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.82
LogP ≤ 55.29
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 12-chloro-2,2-dimethyldodecanenitrile?
The IUPAC name of 12-chloro-2,2-dimethyldodecanenitrile (CID 11644419) is 12-chloro-2,2-dimethyldodecanenitrile.
What is the SMILES notation for 12-chloro-2,2-dimethyldodecanenitrile?
The canonical SMILES for 12-chloro-2,2-dimethyldodecanenitrile is CC(C)(C#N)CCCCCCCCCCCl.
What is the InChIKey of 12-chloro-2,2-dimethyldodecanenitrile?
The InChIKey is QJEVIDWDOHUUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN/c1-14(2,13-16)11-9-7-5-3-4-6-8-10-12-15/h3-12H2,1-2H3.
What are the key properties of 12-chloro-2,2-dimethyldodecanenitrile?
12-chloro-2,2-dimethyldodecanenitrile has a molecular weight of 243.82 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-2,2-dimethyldodecanenitrile is sourced from PubChem (CID 11644419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).