8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline

C13H12BrFN2O3 — CID 83166218

IUPAC8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline
SMILESCOCC(Br)Cc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H12BrFN2O3/c1-20-7-8(14)5-10-11(15)6-12(17(18)19)9-3-2-4-16-13(9)10/h2-4,6,8H,5,7H2,1H3
InChIKeyLFNFVDOQMCVGCG-UHFFFAOYSA-N
MW343.15 g/mol
LogP3.23
Rot. Bonds5

About 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline

8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline (PubChem CID 83166218) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline.

Molecular Properties

Compound Name8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline
PubChem CID83166218
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline
SMILESCOCC(Br)Cc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H12BrFN2O3/c1-20-7-8(14)5-10-11(15)6-12(17(18)19)9-3-2-4-16-13(9)10/h2-4,6,8H,5,7H2,1H3
InChIKeyLFNFVDOQMCVGCG-UHFFFAOYSA-N
XLogP3.23
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-fluoro-5-nitroquinolin-8-yl)-N-methylpropan-2-amine
CID 83163979
1-(7-fluoro-5-nitroquinolin-8-yl)pentan-2-ol
CID 83165223
1-cyclopropyl-2-(7-fluoro-5-nitroquinolin-8-yl)ethanol
CID 83165720
1-cyclopropyl-2-(7-fluoro-5-nitroquinolin-8-yl)ethanamine
CID 83164334
5-fluoro-8-methoxy-7-nitroquinoline
CID 166150140
3-(7-fluoro-5-nitroquinolin-8-yl)oxypropan-1-amine
CID 83166049
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
N'-(7-fluoro-5-nitroquinolin-8-yl)-N'-methylethane-1,2-diamine
CID 83165215
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539
3-(7-fluoro-5-nitroquinolin-8-yl)-4-methylpentan-2-ol
CID 83164695
7-fluoro-N-(2-methylpentan-3-yl)-5-nitroquinolin-8-amine
CID 83165391
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
CID 107771097

Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline?
The IUPAC name of 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline (CID 83166218) is 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline.
What is the SMILES notation for 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline?
The canonical SMILES for 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline is COCC(Br)Cc1c(F)cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline?
The InChIKey is LFNFVDOQMCVGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-20-7-8(14)5-10-11(15)6-12(17(18)19)9-3-2-4-16-13(9)10/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline?
8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline has a molecular weight of 343.15 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-3-methoxypropyl)-7-fluoro-5-nitroquinoline is sourced from PubChem (CID 83166218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).