butyl 6-bromopyrazine-2-carboxylate

C9H11BrN2O2 — CID 91884506

IUPACbutyl 6-bromopyrazine-2-carboxylate
SMILESCCCCOC(=O)c1cncc(Br)n1
InChIInChI=1S/C9H11BrN2O2/c1-2-3-4-14-9(13)7-5-11-6-8(10)12-7/h5-6H,2-4H2,1H3
InChIKeyQAVOKPAIXHNESO-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.20
Rot. Bonds4

About butyl 6-bromopyrazine-2-carboxylate

butyl 6-bromopyrazine-2-carboxylate (PubChem CID 91884506) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is butyl 6-bromopyrazine-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-bromopyrazine-2-carboxylate
PubChem CID91884506
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Namebutyl 6-bromopyrazine-2-carboxylate
SMILESCCCCOC(=O)c1cncc(Br)n1
InChIInChI=1S/C9H11BrN2O2/c1-2-3-4-14-9(13)7-5-11-6-8(10)12-7/h5-6H,2-4H2,1H3
InChIKeyQAVOKPAIXHNESO-UHFFFAOYSA-N
XLogP2.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-bromopyrazine-2-carboxylate
CID 52988070
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 5-aminopyridine-2-carboxylate
CID 81315833
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
butyl 1H-imidazole-5-carboxylate
CID 22988126
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
2-ethylhexyl 6-chloropyrazine-2-carboxylate
CID 106547540
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942

Frequently Asked Questions

What is the IUPAC name of butyl 6-bromopyrazine-2-carboxylate?
The IUPAC name of butyl 6-bromopyrazine-2-carboxylate (CID 91884506) is butyl 6-bromopyrazine-2-carboxylate.
What is the SMILES notation for butyl 6-bromopyrazine-2-carboxylate?
The canonical SMILES for butyl 6-bromopyrazine-2-carboxylate is CCCCOC(=O)c1cncc(Br)n1.
What is the InChIKey of butyl 6-bromopyrazine-2-carboxylate?
The InChIKey is QAVOKPAIXHNESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-2-3-4-14-9(13)7-5-11-6-8(10)12-7/h5-6H,2-4H2,1H3.
What are the key properties of butyl 6-bromopyrazine-2-carboxylate?
butyl 6-bromopyrazine-2-carboxylate has a molecular weight of 259.10 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-bromopyrazine-2-carboxylate is sourced from PubChem (CID 91884506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).