(2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile

C15H12BrN3 — CID 130331403

IUPAC(2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)c1cnc2ccc(Br)cn12
InChIInChI=1S/C15H12BrN3/c1-3-12(8-17)5-4-11(2)14-9-18-15-7-6-13(16)10-19(14)15/h3-7,9-10H,2H2,1H3/b5-4-,12-3+
InChIKeyOMBXEMKYTAQTDG-YPBGMLOESA-N
MW314.19 g/mol
LogP4.14
Rot. Bonds3

About (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile

(2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile (PubChem CID 130331403) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile
PubChem CID130331403
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name(2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)c1cnc2ccc(Br)cn12
InChIInChI=1S/C15H12BrN3/c1-3-12(8-17)5-4-11(2)14-9-18-15-7-6-13(16)10-19(14)15/h3-7,9-10H,2H2,1H3/b5-4-,12-3+
InChIKeyOMBXEMKYTAQTDG-YPBGMLOESA-N
XLogP4.14
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile (CID 130331403) is (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C/C)c1cnc2ccc(Br)cn12.
What is the InChIKey of (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile?
The InChIKey is OMBXEMKYTAQTDG-YPBGMLOESA-N. The full InChI is InChI=1S/C15H12BrN3/c1-3-12(8-17)5-4-11(2)14-9-18-15-7-6-13(16)10-19(14)15/h3-7,9-10H,2H2,1H3/b5-4-,12-3+.
What are the key properties of (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile?
(2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile has a molecular weight of 314.19 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-ethylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 130331403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).