2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile

C8H9BrN2 — CID 71377602

IUPAC2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile
SMILESCC=CC(C#N)(C#N)CCBr
InChIInChI=1S/C8H9BrN2/c1-2-3-8(6-10,7-11)4-5-9/h2-3H,4-5H2,1H3
InChIKeyIPPGEEXBXBDRQU-UHFFFAOYSA-N
MW213.08 g/mol
LogP2.38
Rot. Bonds3

About 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile

2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile (PubChem CID 71377602) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile.

Molecular Properties

Compound Name2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile
PubChem CID71377602
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile
SMILESCC=CC(C#N)(C#N)CCBr
InChIInChI=1S/C8H9BrN2/c1-2-3-8(6-10,7-11)4-5-9/h2-3H,4-5H2,1H3
InChIKeyIPPGEEXBXBDRQU-UHFFFAOYSA-N
XLogP2.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.38
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 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile?
The IUPAC name of 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile (CID 71377602) is 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile.
What is the SMILES notation for 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile?
The canonical SMILES for 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile is CC=CC(C#N)(C#N)CCBr.
What is the InChIKey of 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile?
The InChIKey is IPPGEEXBXBDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-2-3-8(6-10,7-11)4-5-9/h2-3H,4-5H2,1H3.
What are the key properties of 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile?
2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile has a molecular weight of 213.08 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile is sourced from PubChem (CID 71377602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).