5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine

C11H12BrNO — CID 170466190

IUPAC5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine
SMILESCOc1cc(C)c(C#CCCBr)cn1
InChIInChI=1S/C11H12BrNO/c1-9-7-11(14-2)13-8-10(9)5-3-4-6-12/h7-8H,4,6H2,1-2H3
InChIKeyRIEMXNLGJAYWSS-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.54
Rot. Bonds2

About 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine

5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine (PubChem CID 170466190) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine
PubChem CID170466190
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine
SMILESCOc1cc(C)c(C#CCCBr)cn1
InChIInChI=1S/C11H12BrNO/c1-9-7-11(14-2)13-8-10(9)5-3-4-6-12/h7-8H,4,6H2,1-2H3
InChIKeyRIEMXNLGJAYWSS-UHFFFAOYSA-N
XLogP2.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine (CID 170466190) is 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine is COc1cc(C)c(C#CCCBr)cn1.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine?
The InChIKey is RIEMXNLGJAYWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-9-7-11(14-2)13-8-10(9)5-3-4-6-12/h7-8H,4,6H2,1-2H3.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine?
5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine has a molecular weight of 254.13 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine is sourced from PubChem (CID 170466190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).