methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate

C15H11BrN2O3 — CID 121225903

IUPACmethyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1CN2C(=O)c1ccccn1
InChIInChI=1S/C15H11BrN2O3/c1-21-15(20)10-6-9(16)7-13-11(10)8-18(13)14(19)12-4-2-3-5-17-12/h2-7H,8H2,1H3
InChIKeyHRFKGDRSOMEXPS-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.79
Rot. Bonds2

About methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate

methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate (PubChem CID 121225903) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
PubChem CID121225903
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Namemethyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1CN2C(=O)c1ccccn1
InChIInChI=1S/C15H11BrN2O3/c1-21-15(20)10-6-9(16)7-13-11(10)8-18(13)14(19)12-4-2-3-5-17-12/h2-7H,8H2,1H3
InChIKeyHRFKGDRSOMEXPS-UHFFFAOYSA-N
XLogP2.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate with MolForge

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Related Compounds

1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone
CID 121225905
methyl 1-(pyridine-2-carbonyl)indole-5-carboxylate
CID 175014240
(5-bromo-2-pyrrolidin-1-ylphenyl)-pyridin-2-ylmethanone
CID 168512036
(2-amino-3,5-dibromophenyl)-pyridin-2-ylmethanone
CID 12939592
(3-ethyl-4-methoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814057
methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate
CID 147212369
methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate
CID 59633925
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 4-amino-3-(pyridine-2-carbonylamino)benzoate
CID 110481979
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641308
prop-1-ynyl pyridine-2-carboxylate
CID 146626956

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
The IUPAC name of methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate (CID 121225903) is methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate is COC(=O)c1cc(Br)cc2c1CN2C(=O)c1ccccn1.
What is the InChIKey of methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
The InChIKey is HRFKGDRSOMEXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-21-15(20)10-6-9(16)7-13-11(10)8-18(13)14(19)12-4-2-3-5-17-12/h2-7H,8H2,1H3.
What are the key properties of methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate has a molecular weight of 347.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate is sourced from PubChem (CID 121225903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).