butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate

C11H14BrNO3 — CID 118604455

IUPACbutyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c(Br)cc1C
InChIInChI=1S/C11H14BrNO3/c1-3-4-5-16-11(15)9-7(2)6-8(12)10(14)13-9/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyCUGXCFRHFWTZBG-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.40
Rot. Bonds4

About butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate

butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate (PubChem CID 118604455) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate
PubChem CID118604455
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namebutyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c(Br)cc1C
InChIInChI=1S/C11H14BrNO3/c1-3-4-5-16-11(15)9-7(2)6-8(12)10(14)13-9/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyCUGXCFRHFWTZBG-UHFFFAOYSA-N
XLogP2.40
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
butyl 2-bromo-5-fluorobenzoate
CID 112724264
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 70641710
decyl 4-bromo-2-methylbenzoate
CID 150872664
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143

Frequently Asked Questions

What is the IUPAC name of butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate (CID 118604455) is butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate is CCCCOC(=O)c1[nH]c(=O)c(Br)cc1C.
What is the InChIKey of butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is CUGXCFRHFWTZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-3-4-5-16-11(15)9-7(2)6-8(12)10(14)13-9/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate?
butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate has a molecular weight of 288.14 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 118604455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).