chloroform;propanedinitrile;prop-1-ene

C7H9Cl3N2 — CID 88647353

IUPACchloroform;propanedinitrile;prop-1-ene
SMILESC=CC.ClC(Cl)Cl.N#CCC#N
InChIInChI=1S/C3H2N2.C3H6.CHCl3/c4-2-1-3-5;1-3-2;2-1(3)4/h1H2;3H,1H2,2H3;1H
InChIKeyUQGPJXUWCNRMIR-UHFFFAOYSA-N
MW227.52 g/mol
LogP3.60
Rot. Bonds

About chloroform;propanedinitrile;prop-1-ene

chloroform;propanedinitrile;prop-1-ene (PubChem CID 88647353) has the molecular formula C7H9Cl3N2 and a molecular weight of 227.52 g/mol. Its IUPAC name is chloroform;propanedinitrile;prop-1-ene.

Molecular Properties

Compound Namechloroform;propanedinitrile;prop-1-ene
PubChem CID88647353
Molecular FormulaC7H9Cl3N2
Molecular Weight227.52 g/mol
Exact Mass225.98
IUPAC Namechloroform;propanedinitrile;prop-1-ene
SMILESC=CC.ClC(Cl)Cl.N#CCC#N
InChIInChI=1S/C3H2N2.C3H6.CHCl3/c4-2-1-3-5;1-3-2;2-1(3)4/h1H2;3H,1H2,2H3;1H
InChIKeyUQGPJXUWCNRMIR-UHFFFAOYSA-N
XLogP3.60
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;propanedinitrile;prop-1-ene?
The IUPAC name of chloroform;propanedinitrile;prop-1-ene (CID 88647353) is chloroform;propanedinitrile;prop-1-ene.
What is the SMILES notation for chloroform;propanedinitrile;prop-1-ene?
The canonical SMILES for chloroform;propanedinitrile;prop-1-ene is C=CC.ClC(Cl)Cl.N#CCC#N.
What is the InChIKey of chloroform;propanedinitrile;prop-1-ene?
The InChIKey is UQGPJXUWCNRMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2.C3H6.CHCl3/c4-2-1-3-5;1-3-2;2-1(3)4/h1H2;3H,1H2,2H3;1H.
What are the key properties of chloroform;propanedinitrile;prop-1-ene?
chloroform;propanedinitrile;prop-1-ene has a molecular weight of 227.52 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;propanedinitrile;prop-1-ene is sourced from PubChem (CID 88647353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).