2-chloro-2,2-di(cyclobutyl)acetonitrile

C10H14ClN — CID 130529061

IUPAC2-chloro-2,2-di(cyclobutyl)acetonitrile
SMILESN#CC(Cl)(C1CCC1)C1CCC1
InChIInChI=1S/C10H14ClN/c11-10(7-12,8-3-1-4-8)9-5-2-6-9/h8-9H,1-6H2
InChIKeyVZTHRLFZMGQLAR-UHFFFAOYSA-N
MW183.68 g/mol
LogP3.09
Rot. Bonds2

About 2-chloro-2,2-di(cyclobutyl)acetonitrile

2-chloro-2,2-di(cyclobutyl)acetonitrile (PubChem CID 130529061) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 2-chloro-2,2-di(cyclobutyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2,2-di(cyclobutyl)acetonitrile
PubChem CID130529061
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name2-chloro-2,2-di(cyclobutyl)acetonitrile
SMILESN#CC(Cl)(C1CCC1)C1CCC1
InChIInChI=1S/C10H14ClN/c11-10(7-12,8-3-1-4-8)9-5-2-6-9/h8-9H,1-6H2
InChIKeyVZTHRLFZMGQLAR-UHFFFAOYSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.09
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 2-chloro-2,2-di(cyclobutyl)acetonitrile?
The IUPAC name of 2-chloro-2,2-di(cyclobutyl)acetonitrile (CID 130529061) is 2-chloro-2,2-di(cyclobutyl)acetonitrile.
What is the SMILES notation for 2-chloro-2,2-di(cyclobutyl)acetonitrile?
The canonical SMILES for 2-chloro-2,2-di(cyclobutyl)acetonitrile is N#CC(Cl)(C1CCC1)C1CCC1.
What is the InChIKey of 2-chloro-2,2-di(cyclobutyl)acetonitrile?
The InChIKey is VZTHRLFZMGQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c11-10(7-12,8-3-1-4-8)9-5-2-6-9/h8-9H,1-6H2.
What are the key properties of 2-chloro-2,2-di(cyclobutyl)acetonitrile?
2-chloro-2,2-di(cyclobutyl)acetonitrile has a molecular weight of 183.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-di(cyclobutyl)acetonitrile is sourced from PubChem (CID 130529061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).