acetonitrile;3,3-dichloropropanenitrile

C5H6Cl2N2 — CID 87612071

IUPACacetonitrile;3,3-dichloropropanenitrile
SMILESCC#N.N#CCC(Cl)Cl
InChIInChI=1S/C3H3Cl2N.C2H3N/c4-3(5)1-2-6;1-2-3/h3H,1H2;1H3
InChIKeyIAIHQUNWBAIHTB-UHFFFAOYSA-N
MW165.02 g/mol
LogP2.23
Rot. Bonds1

About acetonitrile;3,3-dichloropropanenitrile

acetonitrile;3,3-dichloropropanenitrile (PubChem CID 87612071) has the molecular formula C5H6Cl2N2 and a molecular weight of 165.02 g/mol. Its IUPAC name is acetonitrile;3,3-dichloropropanenitrile.

Molecular Properties

Compound Nameacetonitrile;3,3-dichloropropanenitrile
PubChem CID87612071
Molecular FormulaC5H6Cl2N2
Molecular Weight165.02 g/mol
Exact Mass163.99
IUPAC Nameacetonitrile;3,3-dichloropropanenitrile
SMILESCC#N.N#CCC(Cl)Cl
InChIInChI=1S/C3H3Cl2N.C2H3N/c4-3(5)1-2-6;1-2-3/h3H,1H2;1H3
InChIKeyIAIHQUNWBAIHTB-UHFFFAOYSA-N
XLogP2.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 acetonitrile;3,3-dichloropropanenitrile?
The IUPAC name of acetonitrile;3,3-dichloropropanenitrile (CID 87612071) is acetonitrile;3,3-dichloropropanenitrile.
What is the SMILES notation for acetonitrile;3,3-dichloropropanenitrile?
The canonical SMILES for acetonitrile;3,3-dichloropropanenitrile is CC#N.N#CCC(Cl)Cl.
What is the InChIKey of acetonitrile;3,3-dichloropropanenitrile?
The InChIKey is IAIHQUNWBAIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl2N.C2H3N/c4-3(5)1-2-6;1-2-3/h3H,1H2;1H3.
What are the key properties of acetonitrile;3,3-dichloropropanenitrile?
acetonitrile;3,3-dichloropropanenitrile has a molecular weight of 165.02 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3,3-dichloropropanenitrile is sourced from PubChem (CID 87612071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).