(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile

C12H5Br2ClN2S — CID 114021414

IUPAC(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1cc(Br)sc1Br)c1cccnc1
InChIInChI=1S/C12H5Br2ClN2S/c13-10-4-8(12(14)18-10)11(15)9(5-16)7-2-1-3-17-6-7/h1-4,6H/b11-9-
InChIKeyLIZWEDPLUFKSIX-LUAWRHEFSA-N
MW404.51 g/mol
LogP5.30
Rot. Bonds2

About (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile

(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 114021414) has the molecular formula C12H5Br2ClN2S and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile
PubChem CID114021414
Molecular FormulaC12H5Br2ClN2S
Molecular Weight404.51 g/mol
Exact Mass401.82
IUPAC Name(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1cc(Br)sc1Br)c1cccnc1
InChIInChI=1S/C12H5Br2ClN2S/c13-10-4-8(12(14)18-10)11(15)9(5-16)7-2-1-3-17-6-7/h1-4,6H/b11-9-
InChIKeyLIZWEDPLUFKSIX-LUAWRHEFSA-N
XLogP5.30
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
CID 80523437
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523322
(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 80523308
(Z)-3-chloro-3-(5-ethylfuran-2-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523272
(Z)-3-chloro-3-(2,6-difluoro-3-methylphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 82814758
(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523014
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
3-chloro-3-pyridin-3-ylprop-2-enenitrile
CID 74864132
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 114033609
(2Z)-2-hydroxyimino-2-pyridin-3-ylacetonitrile
CID 15180171

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile (CID 114021414) is (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile is N#C/C(=C(/Cl)c1cc(Br)sc1Br)c1cccnc1.
What is the InChIKey of (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is LIZWEDPLUFKSIX-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H5Br2ClN2S/c13-10-4-8(12(14)18-10)11(15)9(5-16)7-2-1-3-17-6-7/h1-4,6H/b11-9-.
What are the key properties of (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile?
(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 404.51 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 114021414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).