methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate

C13H11BrN4O2 — CID 107577355

IUPACmethyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2cc(C)c(Br)c(C)c2c1N=[N+]=[N-]
InChIInChI=1S/C13H11BrN4O2/c1-6-4-9-10(7(2)11(6)14)12(17-18-15)8(5-16-9)13(19)20-3/h4-5H,1-3H3
InChIKeyGELHXPVVFARLEJ-UHFFFAOYSA-N
MW335.16 g/mol
LogP4.34
Rot. Bonds2

About methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate

methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate (PubChem CID 107577355) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
PubChem CID107577355
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Namemethyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2cc(C)c(Br)c(C)c2c1N=[N+]=[N-]
InChIInChI=1S/C13H11BrN4O2/c1-6-4-9-10(7(2)11(6)14)12(17-18-15)8(5-16-9)13(19)20-3/h4-5H,1-3H3
InChIKeyGELHXPVVFARLEJ-UHFFFAOYSA-N
XLogP4.34
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614678
methyl 4-azido-6-propan-2-ylquinoline-3-carboxylate
CID 102614625
methyl 4-azido-6-chloro-7-fluoroquinoline-3-carboxylate
CID 102614732
methyl 4-azido-7-bromo-1,8-naphthyridine-3-carboxylate
CID 102941646
ethyl 6-bromo-5,7-dimethyl-4-(methylamino)quinoline-3-carboxylate
CID 107578642
methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
CID 107792746
methyl 4-azido-6-fluoro-8-methoxyquinoline-3-carboxylate
CID 102614668
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
methyl 4-azido-8-tert-butylquinoline-3-carboxylate
CID 102614686
methyl 3-azido-4-methylthiophene-2-carboxylate
CID 150825910
methyl 4,7-dibromo-1,5-naphthyridine-3-carboxylate
CID 102941566
methyl 5-azidopyrazine-2-carboxylate
CID 58448473

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate?
The IUPAC name of methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate (CID 107577355) is methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate?
The canonical SMILES for methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate is COC(=O)c1cnc2cc(C)c(Br)c(C)c2c1N=[N+]=[N-].
What is the InChIKey of methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate?
The InChIKey is GELHXPVVFARLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-6-4-9-10(7(2)11(6)14)12(17-18-15)8(5-16-9)13(19)20-3/h4-5H,1-3H3.
What are the key properties of methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate?
methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate has a molecular weight of 335.16 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 107577355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).