methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate

C11H5F3N4O2 — CID 102614678

IUPACmethyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2cc(F)c(F)c(F)c2c1N=[N+]=[N-]
InChIInChI=1S/C11H5F3N4O2/c1-20-11(19)4-3-16-6-2-5(12)8(13)9(14)7(6)10(4)17-18-15/h2-3H,1H3
InChIKeyHRUUSFPQSZGAGR-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.38
Rot. Bonds2

About methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate

methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate (PubChem CID 102614678) has the molecular formula C11H5F3N4O2 and a molecular weight of 282.18 g/mol. Its IUPAC name is methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
PubChem CID102614678
Molecular FormulaC11H5F3N4O2
Molecular Weight282.18 g/mol
Exact Mass282.04
IUPAC Namemethyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2cc(F)c(F)c(F)c2c1N=[N+]=[N-]
InChIInChI=1S/C11H5F3N4O2/c1-20-11(19)4-3-16-6-2-5(12)8(13)9(14)7(6)10(4)17-18-15/h2-3H,1H3
InChIKeyHRUUSFPQSZGAGR-UHFFFAOYSA-N
XLogP3.38
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.38
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-azido-6-chloro-7-fluoroquinoline-3-carboxylate
CID 102614732
methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
CID 107577355
methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614483
methyl 4-azido-6-propan-2-ylquinoline-3-carboxylate
CID 102614625
methyl 4-azido-6-fluoro-8-methoxyquinoline-3-carboxylate
CID 102614668
methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
CID 107792746
methyl 4-azido-7-bromo-1,8-naphthyridine-3-carboxylate
CID 102941646
methyl 4-chloro-5,7-difluoroquinoline-3-carboxylate
CID 102614340
methyl 5,8-difluoro-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 103587309
methyl 4-azido-8-tert-butylquinoline-3-carboxylate
CID 102614686
methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
CID 102614880
methyl 5-azidopyrazine-2-carboxylate
CID 58448473

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate?
The IUPAC name of methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate (CID 102614678) is methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate is COC(=O)c1cnc2cc(F)c(F)c(F)c2c1N=[N+]=[N-].
What is the InChIKey of methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate?
The InChIKey is HRUUSFPQSZGAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O2/c1-20-11(19)4-3-16-6-2-5(12)8(13)9(14)7(6)10(4)17-18-15/h2-3H,1H3.
What are the key properties of methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate?
methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate has a molecular weight of 282.18 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 102614678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).