1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene

C13H9FN2O5 — CID 80753064

IUPAC1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2cc(F)cc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O5/c1-8-12(16(19)20)3-2-4-13(8)21-11-6-9(14)5-10(7-11)15(17)18/h2-7H,1H3
InChIKeyNFLKBNROHLQYJX-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.74
Rot. Bonds4

About 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene

1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene (PubChem CID 80753064) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
PubChem CID80753064
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2cc(F)cc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O5/c1-8-12(16(19)20)3-2-4-13(8)21-11-6-9(14)5-10(7-11)15(17)18/h2-7H,1H3
InChIKeyNFLKBNROHLQYJX-UHFFFAOYSA-N
XLogP3.74
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.74
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

1-fluoro-3-(3-methylphenoxy)-5-nitrobenzene
CID 80752789
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107016511
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
2-ethyl-3-(3-fluoro-5-nitrophenoxy)-6-methylpyridine
CID 103174627
1-[5-fluoro-2-(2-methyl-3-nitrophenoxy)phenyl]ethanol
CID 61031418
2-chloro-5-(3-fluoro-5-nitrophenoxy)-1,3-dimethylbenzene
CID 80751937
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene (CID 80753064) is 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene is Cc1c(Oc2cc(F)cc([N+](=O)[O-])c2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene?
The InChIKey is NFLKBNROHLQYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-8-12(16(19)20)3-2-4-13(8)21-11-6-9(14)5-10(7-11)15(17)18/h2-7H,1H3.
What are the key properties of 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene?
1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene has a molecular weight of 292.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 80753064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).