2-chloro-2-(5-methyloxolan-2-yl)acetonitrile

C7H10ClNO — CID 82840147

IUPAC2-chloro-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(Cl)C#N)O1
InChIInChI=1S/C7H10ClNO/c1-5-2-3-7(10-5)6(8)4-9/h5-7H,2-3H2,1H3
InChIKeyDZDZRRGVJHAJDQ-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.68
Rot. Bonds1

About 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile

2-chloro-2-(5-methyloxolan-2-yl)acetonitrile (PubChem CID 82840147) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(5-methyloxolan-2-yl)acetonitrile
PubChem CID82840147
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name2-chloro-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(Cl)C#N)O1
InChIInChI=1S/C7H10ClNO/c1-5-2-3-7(10-5)6(8)4-9/h5-7H,2-3H2,1H3
InChIKeyDZDZRRGVJHAJDQ-UHFFFAOYSA-N
XLogP1.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-tetrahydro-furan-2-carbonitrile
CID 524395
3-Chlorooxane-2-carbonitrile
CID 12808679
3,3-Dichloro-3-(oxolan-2-yl)propanenitrile
CID 18800955
2-(2-Chlorooxolan-2-yl)acetonitrile
CID 19603334
2-[(2R,5S)-5-chlorooxan-2-yl]acetonitrile
CID 178622985
4-Chloro-5-propan-2-yloxypentanenitrile
CID 12524093
Rel-(2R,3R)-3-chlorotetrahydrofuran-2-carbonitrile
CID 13508303
2-Chloro-2-(oxolan-2-yl)acetonitrile
CID 82839825

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile?
The IUPAC name of 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile (CID 82840147) is 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile?
The canonical SMILES for 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile is CC1CCC(C(Cl)C#N)O1.
What is the InChIKey of 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile?
The InChIKey is DZDZRRGVJHAJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-5-2-3-7(10-5)6(8)4-9/h5-7H,2-3H2,1H3.
What are the key properties of 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile?
2-chloro-2-(5-methyloxolan-2-yl)acetonitrile has a molecular weight of 159.62 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(5-methyloxolan-2-yl)acetonitrile is sourced from PubChem (CID 82840147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).