2-chloro-2-cyclopropylbutanenitrile

C7H10ClN — CID 64919362

IUPAC2-chloro-2-cyclopropylbutanenitrile
SMILESCCC(Cl)(C#N)C1CC1
InChIInChI=1S/C7H10ClN/c1-2-7(8,5-9)6-3-4-6/h6H,2-4H2,1H3
InChIKeyUFCBTMSMNWLXJK-UHFFFAOYSA-N
MW143.62 g/mol
LogP2.31
Rot. Bonds2

About 2-chloro-2-cyclopropylbutanenitrile

2-chloro-2-cyclopropylbutanenitrile (PubChem CID 64919362) has the molecular formula C7H10ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is 2-chloro-2-cyclopropylbutanenitrile.

Molecular Properties

Compound Name2-chloro-2-cyclopropylbutanenitrile
PubChem CID64919362
Molecular FormulaC7H10ClN
Molecular Weight143.62 g/mol
Exact Mass143.05
IUPAC Name2-chloro-2-cyclopropylbutanenitrile
SMILESCCC(Cl)(C#N)C1CC1
InChIInChI=1S/C7H10ClN/c1-2-7(8,5-9)6-3-4-6/h6H,2-4H2,1H3
InChIKeyUFCBTMSMNWLXJK-UHFFFAOYSA-N
XLogP2.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.62
LogP ≤ 52.31
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-cyclopropylbutanenitrile?
The IUPAC name of 2-chloro-2-cyclopropylbutanenitrile (CID 64919362) is 2-chloro-2-cyclopropylbutanenitrile.
What is the SMILES notation for 2-chloro-2-cyclopropylbutanenitrile?
The canonical SMILES for 2-chloro-2-cyclopropylbutanenitrile is CCC(Cl)(C#N)C1CC1.
What is the InChIKey of 2-chloro-2-cyclopropylbutanenitrile?
The InChIKey is UFCBTMSMNWLXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN/c1-2-7(8,5-9)6-3-4-6/h6H,2-4H2,1H3.
What are the key properties of 2-chloro-2-cyclopropylbutanenitrile?
2-chloro-2-cyclopropylbutanenitrile has a molecular weight of 143.62 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-cyclopropylbutanenitrile is sourced from PubChem (CID 64919362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).