2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile

C7H9Cl2N — CID 13313532

IUPAC2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile
SMILESCC1(C)C(CC#N)C1(Cl)Cl
InChIInChI=1S/C7H9Cl2N/c1-6(2)5(3-4-10)7(6,8)9/h5H,3H2,1-2H3
InChIKeyXPLGMSLRVVBWKW-UHFFFAOYSA-N
MW178.06 g/mol
LogP2.73
Rot. Bonds1

About 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile

2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile (PubChem CID 13313532) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile
PubChem CID13313532
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC Name2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile
SMILESCC1(C)C(CC#N)C1(Cl)Cl
InChIInChI=1S/C7H9Cl2N/c1-6(2)5(3-4-10)7(6,8)9/h5H,3H2,1-2H3
InChIKeyXPLGMSLRVVBWKW-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 52.73
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-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile?
The IUPAC name of 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile (CID 13313532) is 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile.
What is the SMILES notation for 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile?
The canonical SMILES for 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile is CC1(C)C(CC#N)C1(Cl)Cl.
What is the InChIKey of 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile?
The InChIKey is XPLGMSLRVVBWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N/c1-6(2)5(3-4-10)7(6,8)9/h5H,3H2,1-2H3.
What are the key properties of 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile?
2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile has a molecular weight of 178.06 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloro-3,3-dimethylcyclopropyl)acetonitrile is sourced from PubChem (CID 13313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).