4-chloro-5-propan-2-yloxypentanenitrile

C8H14ClNO — CID 12524093

IUPAC4-chloro-5-propan-2-yloxypentanenitrile
SMILESCC(C)OCC(Cl)CCC#N
InChIInChI=1S/C8H14ClNO/c1-7(2)11-6-8(9)4-3-5-10/h7-8H,3-4,6H2,1-2H3
InChIKeyMXWVRTWFBJTOPF-UHFFFAOYSA-N
MW175.66 g/mol
LogP2.32
Rot. Bonds5

About 4-chloro-5-propan-2-yloxypentanenitrile

4-chloro-5-propan-2-yloxypentanenitrile (PubChem CID 12524093) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 4-chloro-5-propan-2-yloxypentanenitrile.

Molecular Properties

Compound Name4-chloro-5-propan-2-yloxypentanenitrile
PubChem CID12524093
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name4-chloro-5-propan-2-yloxypentanenitrile
SMILESCC(C)OCC(Cl)CCC#N
InChIInChI=1S/C8H14ClNO/c1-7(2)11-6-8(9)4-3-5-10/h7-8H,3-4,6H2,1-2H3
InChIKeyMXWVRTWFBJTOPF-UHFFFAOYSA-N
XLogP2.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-chloro-5-propan-2-yloxypentanenitrile?
The IUPAC name of 4-chloro-5-propan-2-yloxypentanenitrile (CID 12524093) is 4-chloro-5-propan-2-yloxypentanenitrile.
What is the SMILES notation for 4-chloro-5-propan-2-yloxypentanenitrile?
The canonical SMILES for 4-chloro-5-propan-2-yloxypentanenitrile is CC(C)OCC(Cl)CCC#N.
What is the InChIKey of 4-chloro-5-propan-2-yloxypentanenitrile?
The InChIKey is MXWVRTWFBJTOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-7(2)11-6-8(9)4-3-5-10/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-5-propan-2-yloxypentanenitrile?
4-chloro-5-propan-2-yloxypentanenitrile has a molecular weight of 175.66 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-propan-2-yloxypentanenitrile is sourced from PubChem (CID 12524093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).