benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate

C13H12BrNO3 — CID 11652495

IUPACbenzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)C=C1Br
InChIInChI=1S/C13H12BrNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyUEPVZNYZDVBQBD-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.83
Rot. Bonds2

About benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate

benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 11652495) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID11652495
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Namebenzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)C=C1Br
InChIInChI=1S/C13H12BrNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyUEPVZNYZDVBQBD-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2H-azete-1-carboxylate
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4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate
CID 86617182
benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 15637681
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
CID 10517395
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CID 44552422

Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 11652495) is benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate is O=C1CCN(C(=O)OCc2ccccc2)C=C1Br.
What is the InChIKey of benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is UEPVZNYZDVBQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate?
benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromo-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 11652495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).