methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate

C11H8BrNO3 — CID 71711059

IUPACmethyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(=O)c(Br)c[nH]c12
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)7-4-2-3-6-9(7)13-5-8(12)10(6)14/h2-5H,1H3,(H,13,14)
InChIKeyUKPPHDNKJCBFJP-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.08
Rot. Bonds1

About methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate

methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate (PubChem CID 71711059) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
PubChem CID71711059
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(=O)c(Br)c[nH]c12
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)7-4-2-3-6-9(7)13-5-8(12)10(6)14/h2-5H,1H3,(H,13,14)
InChIKeyUKPPHDNKJCBFJP-UHFFFAOYSA-N
XLogP2.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 102537528
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
fluoro 8-bromo-4-oxo-1H-quinoline-3-carboxylate
CID 142605157
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
ethane;methyl 8-methyl-9-oxo-10H-acridine-4-carboxylate
CID 143617162
methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate
CID 166772116
methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate
CID 155176377
methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
CID 130049659
8-bromo-4-oxo-1H-quinoline-3-carboxamide
CID 151043662

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate?
The IUPAC name of methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate (CID 71711059) is methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate?
The canonical SMILES for methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate is COC(=O)c1cccc2c(=O)c(Br)c[nH]c12.
What is the InChIKey of methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate?
The InChIKey is UKPPHDNKJCBFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-11(15)7-4-2-3-6-9(7)13-5-8(12)10(6)14/h2-5H,1H3,(H,13,14).
What are the key properties of methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate?
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate has a molecular weight of 282.09 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate is sourced from PubChem (CID 71711059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).