6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline

C14H14BrN3O3 — CID 62348341

IUPAC6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1OCC1CCCN1
InChIInChI=1S/C14H14BrN3O3/c15-9-3-4-12-11(6-9)14(13(7-17-12)18(19)20)21-8-10-2-1-5-16-10/h3-4,6-7,10,16H,1-2,5,8H2
InChIKeyZMANAXGIXVHPGT-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.04
Rot. Bonds4

About 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline

6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline (PubChem CID 62348341) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline.

Molecular Properties

Compound Name6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline
PubChem CID62348341
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1OCC1CCCN1
InChIInChI=1S/C14H14BrN3O3/c15-9-3-4-12-11(6-9)14(13(7-17-12)18(19)20)21-8-10-2-1-5-16-10/h3-4,6-7,10,16H,1-2,5,8H2
InChIKeyZMANAXGIXVHPGT-UHFFFAOYSA-N
XLogP3.04
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.04
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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Related Compounds

(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline
CID 62347950
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 104508429
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
2-(6-bromo-3-nitroquinolin-4-yl)-1-cyclopropylethanamine
CID 63353378
5-bromo-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 62347925
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
5-bromo-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 62542196
6-methyl-3-nitro-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 81137313
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
3-bromo-5-nitro-2-[[(2S)-piperidin-2-yl]methoxy]pyridine
CID 177197280

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline?
The IUPAC name of 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline (CID 62348341) is 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline.
What is the SMILES notation for 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline?
The canonical SMILES for 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline is O=[N+]([O-])c1cnc2ccc(Br)cc2c1OCC1CCCN1.
What is the InChIKey of 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline?
The InChIKey is ZMANAXGIXVHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-9-3-4-12-11(6-9)14(13(7-17-12)18(19)20)21-8-10-2-1-5-16-10/h3-4,6-7,10,16H,1-2,5,8H2.
What are the key properties of 6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline?
6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline has a molecular weight of 352.19 g/mol, XLogP of 3.04, 4 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-2-ylmethoxy)quinoline is sourced from PubChem (CID 62348341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).