ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate

C13H10BrNO4 — CID 13121315

IUPACethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(=O)c(Br)cccc2c1=O
InChIInChI=1S/C13H10BrNO4/c1-2-19-13(18)8-6-15-10-7(11(8)16)4-3-5-9(14)12(10)17/h3-6H,2H2,1H3,(H,15,16)
InChIKeyQGRFPOQCRSVWQC-UHFFFAOYSA-N
MW324.13 g/mol
LogP1.83
Rot. Bonds2

About ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate

ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate (PubChem CID 13121315) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
PubChem CID13121315
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Nameethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(=O)c(Br)cccc2c1=O
InChIInChI=1S/C13H10BrNO4/c1-2-19-13(18)8-6-15-10-7(11(8)16)4-3-5-9(14)12(10)17/h3-6H,2H2,1H3,(H,15,16)
InChIKeyQGRFPOQCRSVWQC-UHFFFAOYSA-N
XLogP1.83
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
fluoro 8-bromo-4-oxo-1H-quinoline-3-carboxylate
CID 142605157
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817
8-bromo-4-oxo-1H-quinoline-3-carboxamide
CID 151043662
ethyl 8-hydroxy-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 15675226
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 8-bromo-4-oxo-1H-1,5-naphthyridine-3-carboxylate
CID 123135674
ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 143454813
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 104725011
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate (CID 13121315) is ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate is CCOC(=O)c1c[nH]c2c(=O)c(Br)cccc2c1=O.
What is the InChIKey of ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
The InChIKey is QGRFPOQCRSVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-2-19-13(18)8-6-15-10-7(11(8)16)4-3-5-9(14)12(10)17/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate has a molecular weight of 324.13 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 13121315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).