5-chloro-2-propan-2-ylpentanenitrile

C8H14ClN — CID 55303878

IUPAC5-chloro-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)CCCCl
InChIInChI=1S/C8H14ClN/c1-7(2)8(6-10)4-3-5-9/h7-8H,3-5H2,1-2H3
InChIKeyXMVZRTBLOGLVMR-UHFFFAOYSA-N
MW159.66 g/mol
LogP2.80
Rot. Bonds4

About 5-chloro-2-propan-2-ylpentanenitrile

5-chloro-2-propan-2-ylpentanenitrile (PubChem CID 55303878) has the molecular formula C8H14ClN and a molecular weight of 159.66 g/mol. Its IUPAC name is 5-chloro-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-chloro-2-propan-2-ylpentanenitrile
PubChem CID55303878
Molecular FormulaC8H14ClN
Molecular Weight159.66 g/mol
Exact Mass159.08
IUPAC Name5-chloro-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)CCCCl
InChIInChI=1S/C8H14ClN/c1-7(2)8(6-10)4-3-5-9/h7-8H,3-5H2,1-2H3
InChIKeyXMVZRTBLOGLVMR-UHFFFAOYSA-N
XLogP2.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-chloro-2-propan-2-ylpentanenitrile (CID 55303878) is 5-chloro-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-chloro-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-chloro-2-propan-2-ylpentanenitrile is CC(C)C(C#N)CCCCl.
What is the InChIKey of 5-chloro-2-propan-2-ylpentanenitrile?
The InChIKey is XMVZRTBLOGLVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN/c1-7(2)8(6-10)4-3-5-9/h7-8H,3-5H2,1-2H3.
What are the key properties of 5-chloro-2-propan-2-ylpentanenitrile?
5-chloro-2-propan-2-ylpentanenitrile has a molecular weight of 159.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 55303878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).