2-butoxyethyl 6-bromopyridine-3-carboxylate

C12H16BrNO3 — CID 66462585

IUPAC2-butoxyethyl 6-bromopyridine-3-carboxylate
SMILESCCCCOCCOC(=O)c1ccc(Br)nc1
InChIInChI=1S/C12H16BrNO3/c1-2-3-6-16-7-8-17-12(15)10-4-5-11(13)14-9-10/h4-5,9H,2-3,6-8H2,1H3
InChIKeyNDMQMSHXOCKINC-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.82
Rot. Bonds7

About 2-butoxyethyl 6-bromopyridine-3-carboxylate

2-butoxyethyl 6-bromopyridine-3-carboxylate (PubChem CID 66462585) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-butoxyethyl 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl 6-bromopyridine-3-carboxylate
PubChem CID66462585
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-butoxyethyl 6-bromopyridine-3-carboxylate
SMILESCCCCOCCOC(=O)c1ccc(Br)nc1
InChIInChI=1S/C12H16BrNO3/c1-2-3-6-16-7-8-17-12(15)10-4-5-11(13)14-9-10/h4-5,9H,2-3,6-8H2,1H3
InChIKeyNDMQMSHXOCKINC-UHFFFAOYSA-N
XLogP2.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptyl 6-bromopyridine-3-carboxylate
CID 66462584
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
2-[2-[2-(2-decanoyloxyethoxy)ethoxy]ethoxy]ethyl 6-[5-[2-[2-[2-(2-decanoyloxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate
CID 169490685
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
2-butoxyethyl 4-(diethylaminomethyl)benzoate
CID 100611648
2-methylpropyl 6-bromopyridine-3-carboxylate
CID 66465142
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 6-bromopyridine-3-carboxylate?
The IUPAC name of 2-butoxyethyl 6-bromopyridine-3-carboxylate (CID 66462585) is 2-butoxyethyl 6-bromopyridine-3-carboxylate.
What is the SMILES notation for 2-butoxyethyl 6-bromopyridine-3-carboxylate?
The canonical SMILES for 2-butoxyethyl 6-bromopyridine-3-carboxylate is CCCCOCCOC(=O)c1ccc(Br)nc1.
What is the InChIKey of 2-butoxyethyl 6-bromopyridine-3-carboxylate?
The InChIKey is NDMQMSHXOCKINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-3-6-16-7-8-17-12(15)10-4-5-11(13)14-9-10/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-butoxyethyl 6-bromopyridine-3-carboxylate?
2-butoxyethyl 6-bromopyridine-3-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 66462585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).