methyl 3-fluoro-6-nitrohexanoate

C7H12FNO4 — CID 154715109

IUPACmethyl 3-fluoro-6-nitrohexanoate
SMILESCOC(=O)CC(F)CCC[N+](=O)[O-]
InChIInChI=1S/C7H12FNO4/c1-13-7(10)5-6(8)3-2-4-9(11)12/h6H,2-5H2,1H3
InChIKeySAAUXIQJXYSFCQ-UHFFFAOYSA-N
MW193.17 g/mol
LogP0.94
Rot. Bonds6

About methyl 3-fluoro-6-nitrohexanoate

methyl 3-fluoro-6-nitrohexanoate (PubChem CID 154715109) has the molecular formula C7H12FNO4 and a molecular weight of 193.17 g/mol. Its IUPAC name is methyl 3-fluoro-6-nitrohexanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-nitrohexanoate
PubChem CID154715109
Molecular FormulaC7H12FNO4
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Namemethyl 3-fluoro-6-nitrohexanoate
SMILESCOC(=O)CC(F)CCC[N+](=O)[O-]
InChIInChI=1S/C7H12FNO4/c1-13-7(10)5-6(8)3-2-4-9(11)12/h6H,2-5H2,1H3
InChIKeySAAUXIQJXYSFCQ-UHFFFAOYSA-N
XLogP0.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
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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Related Compounds

methyl 3-fluoro-4-nitrobutanoate
CID 145275611
methyl 3-fluorononanoate
CID 57115724
methyl 5-bromo-3-fluoropentanoate
CID 164670398
methyl 8-nitrooctanoate
CID 13411627
methyl 3-fluoro-6-prop-2-enoyloxyhexanoate
CID 154715261
2-methyl-5-nitropentanoic acid
CID 150498188
methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 164670399
methyl 3-bromo-3-fluoropropanoate
CID 57075525
methyl 7,8-difluorooctanoate
CID 88755558
ethane;ethene;methanethiol;methyl 3-methyl-4-nitrobutanoate
CID 143172893
methyl 4-hydroxy-3-nitrohexanoate
CID 146163603
methyl 4-hydroxy-5-nitropentanoate
CID 75032951

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-nitrohexanoate?
The IUPAC name of methyl 3-fluoro-6-nitrohexanoate (CID 154715109) is methyl 3-fluoro-6-nitrohexanoate.
What is the SMILES notation for methyl 3-fluoro-6-nitrohexanoate?
The canonical SMILES for methyl 3-fluoro-6-nitrohexanoate is COC(=O)CC(F)CCC[N+](=O)[O-].
What is the InChIKey of methyl 3-fluoro-6-nitrohexanoate?
The InChIKey is SAAUXIQJXYSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO4/c1-13-7(10)5-6(8)3-2-4-9(11)12/h6H,2-5H2,1H3.
What are the key properties of methyl 3-fluoro-6-nitrohexanoate?
methyl 3-fluoro-6-nitrohexanoate has a molecular weight of 193.17 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-nitrohexanoate is sourced from PubChem (CID 154715109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).