butyl 3-bromopyridine-2-carboxylate

C10H12BrNO2 — CID 107519649

IUPACbutyl 3-bromopyridine-2-carboxylate
SMILESCCCCOC(=O)c1ncccc1Br
InChIInChI=1S/C10H12BrNO2/c1-2-3-7-14-10(13)9-8(11)5-4-6-12-9/h4-6H,2-3,7H2,1H3
InChIKeyKUJSUVYLDNSTQG-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.80
Rot. Bonds4

About butyl 3-bromopyridine-2-carboxylate

butyl 3-bromopyridine-2-carboxylate (PubChem CID 107519649) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is butyl 3-bromopyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-bromopyridine-2-carboxylate
PubChem CID107519649
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namebutyl 3-bromopyridine-2-carboxylate
SMILESCCCCOC(=O)c1ncccc1Br
InChIInChI=1S/C10H12BrNO2/c1-2-3-7-14-10(13)9-8(11)5-4-6-12-9/h4-6H,2-3,7H2,1H3
InChIKeyKUJSUVYLDNSTQG-UHFFFAOYSA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-hydroxypyridine-2-carboxylate
CID 60923594
butyl 2-chloropyridine-3-carboxylate
CID 11310412
3-bromo-N-pentylpyridine-2-carboxamide
CID 107517688
butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
3-bromo-N-ethoxypyridine-2-carboxamide
CID 107519636
(3-bromo-2-pyridinyl)-(5-propoxy-3-pyridinyl)methanone
CID 113398222
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
dibutyl benzene-1,2-dicarboxylate
CID 69108201
3-bromo-N-(4-butylphenyl)pyridine-2-carboxamide
CID 107517899
2-ethoxyethyl 3-aminopyridine-2-carboxylate
CID 115867339
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 3-bromopyridine-2-carboxylate?
The IUPAC name of butyl 3-bromopyridine-2-carboxylate (CID 107519649) is butyl 3-bromopyridine-2-carboxylate.
What is the SMILES notation for butyl 3-bromopyridine-2-carboxylate?
The canonical SMILES for butyl 3-bromopyridine-2-carboxylate is CCCCOC(=O)c1ncccc1Br.
What is the InChIKey of butyl 3-bromopyridine-2-carboxylate?
The InChIKey is KUJSUVYLDNSTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-2-3-7-14-10(13)9-8(11)5-4-6-12-9/h4-6H,2-3,7H2,1H3.
What are the key properties of butyl 3-bromopyridine-2-carboxylate?
butyl 3-bromopyridine-2-carboxylate has a molecular weight of 258.11 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-bromopyridine-2-carboxylate is sourced from PubChem (CID 107519649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).