6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline

C13H12BrN3O3 — CID 62347950

IUPAC6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1OC1CCNC1
InChIInChI=1S/C13H12BrN3O3/c14-8-1-2-11-10(5-8)13(12(7-16-11)17(18)19)20-9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6H2
InChIKeyOICVMJDRGAZQMU-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.65
Rot. Bonds3

About 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline

6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline (PubChem CID 62347950) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline.

Molecular Properties

Compound Name6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline
PubChem CID62347950
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1OC1CCNC1
InChIInChI=1S/C13H12BrN3O3/c14-8-1-2-11-10(5-8)13(12(7-16-11)17(18)19)20-9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6H2
InChIKeyOICVMJDRGAZQMU-UHFFFAOYSA-N
XLogP2.65
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline?
The IUPAC name of 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline (CID 62347950) is 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline.
What is the SMILES notation for 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline?
The canonical SMILES for 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline is O=[N+]([O-])c1cnc2ccc(Br)cc2c1OC1CCNC1.
What is the InChIKey of 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline?
The InChIKey is OICVMJDRGAZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-8-1-2-11-10(5-8)13(12(7-16-11)17(18)19)20-9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6H2.
What are the key properties of 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline?
6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline has a molecular weight of 338.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline is sourced from PubChem (CID 62347950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).