3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine

C12H10BrN3 — CID 75508501

IUPAC3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine
SMILESCC#CCn1ccnc1-c1cncc(Br)c1
InChIInChI=1S/C12H10BrN3/c1-2-3-5-16-6-4-15-12(16)10-7-11(13)9-14-8-10/h4,6-9H,5H2,1H3
InChIKeyCUCSRJGAJNMVMQ-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.73
Rot. Bonds2

About 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine

3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine (PubChem CID 75508501) has the molecular formula C12H10BrN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine.

Molecular Properties

Compound Name3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine
PubChem CID75508501
Molecular FormulaC12H10BrN3
Molecular Weight276.14 g/mol
Exact Mass275.01
IUPAC Name3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine
SMILESCC#CCn1ccnc1-c1cncc(Br)c1
InChIInChI=1S/C12H10BrN3/c1-2-3-5-16-6-4-15-12(16)10-7-11(13)9-14-8-10/h4,6-9H,5H2,1H3
InChIKeyCUCSRJGAJNMVMQ-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine?
The IUPAC name of 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine (CID 75508501) is 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine.
What is the SMILES notation for 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine?
The canonical SMILES for 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine is CC#CCn1ccnc1-c1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine?
The InChIKey is CUCSRJGAJNMVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3/c1-2-3-5-16-6-4-15-12(16)10-7-11(13)9-14-8-10/h4,6-9H,5H2,1H3.
What are the key properties of 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine?
3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine has a molecular weight of 276.14 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-but-2-ynylimidazol-2-yl)pyridine is sourced from PubChem (CID 75508501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).