6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine

C14H13BrFN3O2 — CID 126666762

IUPAC6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1N[C@H]1CC[C@@H](F)C1
InChIInChI=1S/C14H13BrFN3O2/c15-8-1-4-12-11(5-8)14(13(7-17-12)19(20)21)18-10-3-2-9(16)6-10/h1,4-5,7,9-10H,2-3,6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyMKPLOVWUEXAPRL-ZJUUUORDSA-N
MW354.18 g/mol
LogP4.21
Rot. Bonds3

About 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine

6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine (PubChem CID 126666762) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine
PubChem CID126666762
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1N[C@H]1CC[C@@H](F)C1
InChIInChI=1S/C14H13BrFN3O2/c15-8-1-4-12-11(5-8)14(13(7-17-12)19(20)21)18-10-3-2-9(16)6-10/h1,4-5,7,9-10H,2-3,6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyMKPLOVWUEXAPRL-ZJUUUORDSA-N
XLogP4.21
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine (CID 126666762) is 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine is O=[N+]([O-])c1cnc2ccc(Br)cc2c1N[C@H]1CC[C@@H](F)C1.
What is the InChIKey of 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine?
The InChIKey is MKPLOVWUEXAPRL-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H13BrFN3O2/c15-8-1-4-12-11(5-8)14(13(7-17-12)19(20)21)18-10-3-2-9(16)6-10/h1,4-5,7,9-10H,2-3,6H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine?
6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine has a molecular weight of 354.18 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 126666762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).