2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene

C13H16FNO5 — CID 76781895

IUPAC2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
SMILESCOC1CC(Oc2cc(F)ccc2[N+](=O)[O-])CC1OC
InChIInChI=1S/C13H16FNO5/c1-18-12-6-9(7-13(12)19-2)20-11-5-8(14)3-4-10(11)15(16)17/h3-5,9,12-13H,6-7H2,1-2H3
InChIKeyNSPVGPIBBDKREM-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.31
Rot. Bonds5

About 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene

2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene (PubChem CID 76781895) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
PubChem CID76781895
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
SMILESCOC1CC(Oc2cc(F)ccc2[N+](=O)[O-])CC1OC
InChIInChI=1S/C13H16FNO5/c1-18-12-6-9(7-13(12)19-2)20-11-5-8(14)3-4-10(11)15(16)17/h3-5,9,12-13H,6-7H2,1-2H3
InChIKeyNSPVGPIBBDKREM-UHFFFAOYSA-N
XLogP2.31
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
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

4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
(3S,5S)-3-(5-fluoro-2-nitrophenoxy)-5-methyloxolan-2-one
CID 51923988
N-[4-(5-fluoro-2-nitrophenoxy)cyclohexyl]acetamide
CID 58421485
(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran
CID 140791687
tert-butyl-[(1S,3R)-3-(5-fluoro-2-nitrophenoxy)cyclohexyl]oxy-dimethylsilane
CID 58421666
tert-butyl-[3-(5-fluoro-2-nitrophenoxy)cyclohexyl]oxy-dimethylsilane
CID 67385067
8-(5-fluoro-2-nitrophenoxy)-1,4-dioxaspiro[4.5]decane
CID 58421665
(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 86718464
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene (CID 76781895) is 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene is COC1CC(Oc2cc(F)ccc2[N+](=O)[O-])CC1OC.
What is the InChIKey of 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene?
The InChIKey is NSPVGPIBBDKREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5/c1-18-12-6-9(7-13(12)19-2)20-11-5-8(14)3-4-10(11)15(16)17/h3-5,9,12-13H,6-7H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene?
2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene has a molecular weight of 285.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 76781895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).