tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate

C13H17BrN2O2 — CID 117275355

IUPACtert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)ccc2N1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-9-8-10(14)4-5-11(9)15-16/h4-5,8,15H,6-7H2,1-3H3
InChIKeyVIDZGSCTOWHILI-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.57
Rot. Bonds

About tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate

tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate (PubChem CID 117275355) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
PubChem CID117275355
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Nametert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)ccc2N1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-9-8-10(14)4-5-11(9)15-16/h4-5,8,15H,6-7H2,1-3H3
InChIKeyVIDZGSCTOWHILI-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
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CID 53397001
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84645479
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate
CID 68867144
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 12000035
tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
CID 86721581
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl 3-amino-6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83764303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate (CID 117275355) is tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2N1.
What is the InChIKey of tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate?
The InChIKey is VIDZGSCTOWHILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-9-8-10(14)4-5-11(9)15-16/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate?
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate is sourced from PubChem (CID 117275355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).