(2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile

C16H13BrN2O — CID 139189475

IUPAC(2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile
SMILESC=C[C@H]1CC(C#N)(C#N)/C(=C(\C)c2ccc(Br)cc2)O1
InChIInChI=1S/C16H13BrN2O/c1-3-14-8-16(9-18,10-19)15(20-14)11(2)12-4-6-13(17)7-5-12/h3-7,14H,1,8H2,2H3/b15-11-/t14-/m0/s1
InChIKeyPKSBFBVZYNJZOR-XFNCEPBJSA-N
MW329.20 g/mol
LogP4.19
Rot. Bonds2

About (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile

(2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile (PubChem CID 139189475) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile.

Molecular Properties

Compound Name(2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile
PubChem CID139189475
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name(2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile
SMILESC=C[C@H]1CC(C#N)(C#N)/C(=C(\C)c2ccc(Br)cc2)O1
InChIInChI=1S/C16H13BrN2O/c1-3-14-8-16(9-18,10-19)15(20-14)11(2)12-4-6-13(17)7-5-12/h3-7,14H,1,8H2,2H3/b15-11-/t14-/m0/s1
InChIKeyPKSBFBVZYNJZOR-XFNCEPBJSA-N
XLogP4.19
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
(2R,4R)-2-(4-bromophenyl)-4-ethenyloxolane-3,3-dicarbonitrile
CID 11833595
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
CID 177150775
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
1-bromo-4-but-2-en-2-ylbenzene
CID 72775371
N-[1-(4-bromophenyl)ethylideneamino]spiro[2.3]hexane-2-carboxamide
CID 3096093
(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile
CID 163641320
2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
CID 100986676
1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene
CID 10924264
1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
CID 166161953

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile?
The IUPAC name of (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile (CID 139189475) is (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile.
What is the SMILES notation for (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile?
The canonical SMILES for (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile is C=C[C@H]1CC(C#N)(C#N)/C(=C(\C)c2ccc(Br)cc2)O1.
What is the InChIKey of (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile?
The InChIKey is PKSBFBVZYNJZOR-XFNCEPBJSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-3-14-8-16(9-18,10-19)15(20-14)11(2)12-4-6-13(17)7-5-12/h3-7,14H,1,8H2,2H3/b15-11-/t14-/m0/s1.
What are the key properties of (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile?
(2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile has a molecular weight of 329.20 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-2-[1-(4-bromophenyl)ethylidene]-5-ethenyloxolane-3,3-dicarbonitrile is sourced from PubChem (CID 139189475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).