bromoethene;1,1-dibromoethene;prop-2-enenitrile

C7H8Br3N — CID 159954280

IUPACbromoethene;1,1-dibromoethene;prop-2-enenitrile
SMILESC=C(Br)Br.C=CBr.C=CC#N
InChIInChI=1S/C3H3N.C2H2Br2.C2H3Br/c1-2-3-4;1-2(3)4;1-2-3/h2H,1H2;1H2;2H,1H2
InChIKeyOCMZKOVXHHJWCO-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.47
Rot. Bonds

About bromoethene;1,1-dibromoethene;prop-2-enenitrile

bromoethene;1,1-dibromoethene;prop-2-enenitrile (PubChem CID 159954280) has the molecular formula C7H8Br3N and a molecular weight of 345.86 g/mol. Its IUPAC name is bromoethene;1,1-dibromoethene;prop-2-enenitrile.

Molecular Properties

Compound Namebromoethene;1,1-dibromoethene;prop-2-enenitrile
PubChem CID159954280
Molecular FormulaC7H8Br3N
Molecular Weight345.86 g/mol
Exact Mass342.82
IUPAC Namebromoethene;1,1-dibromoethene;prop-2-enenitrile
SMILESC=C(Br)Br.C=CBr.C=CC#N
InChIInChI=1S/C3H3N.C2H2Br2.C2H3Br/c1-2-3-4;1-2(3)4;1-2-3/h2H,1H2;1H2;2H,1H2
InChIKeyOCMZKOVXHHJWCO-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175541526
prop-2-enenitrile;1,1,2,2-tetrafluoroethene
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CID 174190205
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Frequently Asked Questions

What is the IUPAC name of bromoethene;1,1-dibromoethene;prop-2-enenitrile?
The IUPAC name of bromoethene;1,1-dibromoethene;prop-2-enenitrile (CID 159954280) is bromoethene;1,1-dibromoethene;prop-2-enenitrile.
What is the SMILES notation for bromoethene;1,1-dibromoethene;prop-2-enenitrile?
The canonical SMILES for bromoethene;1,1-dibromoethene;prop-2-enenitrile is C=C(Br)Br.C=CBr.C=CC#N.
What is the InChIKey of bromoethene;1,1-dibromoethene;prop-2-enenitrile?
The InChIKey is OCMZKOVXHHJWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.C2H2Br2.C2H3Br/c1-2-3-4;1-2(3)4;1-2-3/h2H,1H2;1H2;2H,1H2.
What are the key properties of bromoethene;1,1-dibromoethene;prop-2-enenitrile?
bromoethene;1,1-dibromoethene;prop-2-enenitrile has a molecular weight of 345.86 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethene;1,1-dibromoethene;prop-2-enenitrile is sourced from PubChem (CID 159954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).