3,4-dichloro-3-methylbutanenitrile

C5H7Cl2N — CID 55301248

IUPAC3,4-dichloro-3-methylbutanenitrile
SMILESCC(Cl)(CCl)CC#N
InChIInChI=1S/C5H7Cl2N/c1-5(7,4-6)2-3-8/h2,4H2,1H3
InChIKeyNYLQGXYNHKKODB-UHFFFAOYSA-N
MW152.02 g/mol
LogP2.14
Rot. Bonds2

About 3,4-dichloro-3-methylbutanenitrile

3,4-dichloro-3-methylbutanenitrile (PubChem CID 55301248) has the molecular formula C5H7Cl2N and a molecular weight of 152.02 g/mol. Its IUPAC name is 3,4-dichloro-3-methylbutanenitrile.

Molecular Properties

Compound Name3,4-dichloro-3-methylbutanenitrile
PubChem CID55301248
Molecular FormulaC5H7Cl2N
Molecular Weight152.02 g/mol
Exact Mass151.00
IUPAC Name3,4-dichloro-3-methylbutanenitrile
SMILESCC(Cl)(CCl)CC#N
InChIInChI=1S/C5H7Cl2N/c1-5(7,4-6)2-3-8/h2,4H2,1H3
InChIKeyNYLQGXYNHKKODB-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 3,4-dichloro-3-methylbutanenitrile?
The IUPAC name of 3,4-dichloro-3-methylbutanenitrile (CID 55301248) is 3,4-dichloro-3-methylbutanenitrile.
What is the SMILES notation for 3,4-dichloro-3-methylbutanenitrile?
The canonical SMILES for 3,4-dichloro-3-methylbutanenitrile is CC(Cl)(CCl)CC#N.
What is the InChIKey of 3,4-dichloro-3-methylbutanenitrile?
The InChIKey is NYLQGXYNHKKODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2N/c1-5(7,4-6)2-3-8/h2,4H2,1H3.
What are the key properties of 3,4-dichloro-3-methylbutanenitrile?
3,4-dichloro-3-methylbutanenitrile 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 3,4-dichloro-3-methylbutanenitrile is sourced from PubChem (CID 55301248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).