5-chloro-3-oxohexanenitrile

C6H8ClNO — CID 167993448

IUPAC5-chloro-3-oxohexanenitrile
SMILESCC(Cl)CC(=O)CC#N
InChIInChI=1S/C6H8ClNO/c1-5(7)4-6(9)2-3-8/h5H,2,4H2,1H3
InChIKeyVVUBOILAJDFOSF-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.49
Rot. Bonds3

About 5-chloro-3-oxohexanenitrile

5-chloro-3-oxohexanenitrile (PubChem CID 167993448) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 5-chloro-3-oxohexanenitrile.

Molecular Properties

Compound Name5-chloro-3-oxohexanenitrile
PubChem CID167993448
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name5-chloro-3-oxohexanenitrile
SMILESCC(Cl)CC(=O)CC#N
InChIInChI=1S/C6H8ClNO/c1-5(7)4-6(9)2-3-8/h5H,2,4H2,1H3
InChIKeyVVUBOILAJDFOSF-UHFFFAOYSA-N
XLogP1.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.49
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 5-chloro-3-oxohexanenitrile?
The IUPAC name of 5-chloro-3-oxohexanenitrile (CID 167993448) is 5-chloro-3-oxohexanenitrile.
What is the SMILES notation for 5-chloro-3-oxohexanenitrile?
The canonical SMILES for 5-chloro-3-oxohexanenitrile is CC(Cl)CC(=O)CC#N.
What is the InChIKey of 5-chloro-3-oxohexanenitrile?
The InChIKey is VVUBOILAJDFOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c1-5(7)4-6(9)2-3-8/h5H,2,4H2,1H3.
What are the key properties of 5-chloro-3-oxohexanenitrile?
5-chloro-3-oxohexanenitrile has a molecular weight of 145.59 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-oxohexanenitrile is sourced from PubChem (CID 167993448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).