methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate

C11H5BrCl2N4O2 — CID 107792746

IUPACmethyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(Cl)c(Cl)c(Br)cc2c1N=[N+]=[N-]
InChIInChI=1S/C11H5BrCl2N4O2/c1-20-11(19)5-3-16-10-4(9(5)17-18-15)2-6(12)7(13)8(10)14/h2-3H,1H3
InChIKeyHARLNHWWWANXCQ-UHFFFAOYSA-N
MW376.00 g/mol
LogP5.03
Rot. Bonds2

About methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate

methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate (PubChem CID 107792746) has the molecular formula C11H5BrCl2N4O2 and a molecular weight of 376.00 g/mol. Its IUPAC name is methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
PubChem CID107792746
Molecular FormulaC11H5BrCl2N4O2
Molecular Weight376.00 g/mol
Exact Mass373.90
IUPAC Namemethyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(Cl)c(Cl)c(Br)cc2c1N=[N+]=[N-]
InChIInChI=1S/C11H5BrCl2N4O2/c1-20-11(19)5-3-16-10-4(9(5)17-18-15)2-6(12)7(13)8(10)14/h2-3H,1H3
InChIKeyHARLNHWWWANXCQ-UHFFFAOYSA-N
XLogP5.03
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.00
LogP ≤ 55.03
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-fluoro-8-methoxyquinoline-3-carboxylate
CID 102614668
methyl 4-azido-6-chloro-7-fluoroquinoline-3-carboxylate
CID 102614732
methyl 4-azido-7-bromo-1,8-naphthyridine-3-carboxylate
CID 102941646
methyl 4-azido-8-tert-butylquinoline-3-carboxylate
CID 102614686
methyl 8-bromo-4-chloro-6-fluoroquinoline-3-carboxylate
CID 102614453
methyl 4-azido-6-propan-2-ylquinoline-3-carboxylate
CID 102614625
methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
CID 107577355
methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614678
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
CID 177042774
methyl 8-bromo-4-chloro-5-fluoroquinoline-3-carboxylate
CID 107627758
methyl 4,7,8-trichloroquinoline-3-carboxylate
CID 102614405

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate?
The IUPAC name of methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate (CID 107792746) is methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate is COC(=O)c1cnc2c(Cl)c(Cl)c(Br)cc2c1N=[N+]=[N-].
What is the InChIKey of methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate?
The InChIKey is HARLNHWWWANXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrCl2N4O2/c1-20-11(19)5-3-16-10-4(9(5)17-18-15)2-6(12)7(13)8(10)14/h2-3H,1H3.
What are the key properties of methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate?
methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate has a molecular weight of 376.00 g/mol, XLogP of 5.03, 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-7,8-dichloroquinoline-3-carboxylate is sourced from PubChem (CID 107792746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).