2-chloro-2-(chloromethyl)butanenitrile

C5H7Cl2N — CID 55301062

IUPAC2-chloro-2-(chloromethyl)butanenitrile
SMILESCCC(Cl)(C#N)CCl
InChIInChI=1S/C5H7Cl2N/c1-2-5(7,3-6)4-8/h2-3H2,1H3
InChIKeyMZOGGNDPZWHHNA-UHFFFAOYSA-N
MW152.02 g/mol
LogP2.14
Rot. Bonds2

About 2-chloro-2-(chloromethyl)butanenitrile

2-chloro-2-(chloromethyl)butanenitrile (PubChem CID 55301062) has the molecular formula C5H7Cl2N and a molecular weight of 152.02 g/mol. Its IUPAC name is 2-chloro-2-(chloromethyl)butanenitrile.

Molecular Properties

Compound Name2-chloro-2-(chloromethyl)butanenitrile
PubChem CID55301062
Molecular FormulaC5H7Cl2N
Molecular Weight152.02 g/mol
Exact Mass151.00
IUPAC Name2-chloro-2-(chloromethyl)butanenitrile
SMILESCCC(Cl)(C#N)CCl
InChIInChI=1S/C5H7Cl2N/c1-2-5(7,3-6)4-8/h2-3H2,1H3
InChIKeyMZOGGNDPZWHHNA-UHFFFAOYSA-N
XLogP2.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.02
LogP ≤ 52.14
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-(chloromethyl)butanenitrile?
The IUPAC name of 2-chloro-2-(chloromethyl)butanenitrile (CID 55301062) is 2-chloro-2-(chloromethyl)butanenitrile.
What is the SMILES notation for 2-chloro-2-(chloromethyl)butanenitrile?
The canonical SMILES for 2-chloro-2-(chloromethyl)butanenitrile is CCC(Cl)(C#N)CCl.
What is the InChIKey of 2-chloro-2-(chloromethyl)butanenitrile?
The InChIKey is MZOGGNDPZWHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2N/c1-2-5(7,3-6)4-8/h2-3H2,1H3.
What are the key properties of 2-chloro-2-(chloromethyl)butanenitrile?
2-chloro-2-(chloromethyl)butanenitrile has a molecular weight of 152.02 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(chloromethyl)butanenitrile is sourced from PubChem (CID 55301062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).