(3-fluoro-2,6-dinitrophenyl) propanoate

C9H7FN2O6 — CID 174727561

IUPAC(3-fluoro-2,6-dinitrophenyl) propanoate
SMILESCCC(=O)Oc1c([N+](=O)[O-])ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O6/c1-2-7(13)18-9-6(11(14)15)4-3-5(10)8(9)12(16)17/h3-4H,2H2,1H3
InChIKeyZIISXRROOLQNMM-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.96
Rot. Bonds4

About (3-fluoro-2,6-dinitrophenyl) propanoate

(3-fluoro-2,6-dinitrophenyl) propanoate (PubChem CID 174727561) has the molecular formula C9H7FN2O6 and a molecular weight of 258.16 g/mol. Its IUPAC name is (3-fluoro-2,6-dinitrophenyl) propanoate.

Molecular Properties

Compound Name(3-fluoro-2,6-dinitrophenyl) propanoate
PubChem CID174727561
Molecular FormulaC9H7FN2O6
Molecular Weight258.16 g/mol
Exact Mass258.03
IUPAC Name(3-fluoro-2,6-dinitrophenyl) propanoate
SMILESCCC(=O)Oc1c([N+](=O)[O-])ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O6/c1-2-7(13)18-9-6(11(14)15)4-3-5(10)8(9)12(16)17/h3-4H,2H2,1H3
InChIKeyZIISXRROOLQNMM-UHFFFAOYSA-N
XLogP1.96
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
1,2-difluoro-3-(fluoromethoxy)-4-nitrobenzene
CID 118830267
(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate
CID 88604718
[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate
CID 175282104
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate
CID 175282149
ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2,6-dinitrophenyl) propanoate?
The IUPAC name of (3-fluoro-2,6-dinitrophenyl) propanoate (CID 174727561) is (3-fluoro-2,6-dinitrophenyl) propanoate.
What is the SMILES notation for (3-fluoro-2,6-dinitrophenyl) propanoate?
The canonical SMILES for (3-fluoro-2,6-dinitrophenyl) propanoate is CCC(=O)Oc1c([N+](=O)[O-])ccc(F)c1[N+](=O)[O-].
What is the InChIKey of (3-fluoro-2,6-dinitrophenyl) propanoate?
The InChIKey is ZIISXRROOLQNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O6/c1-2-7(13)18-9-6(11(14)15)4-3-5(10)8(9)12(16)17/h3-4H,2H2,1H3.
What are the key properties of (3-fluoro-2,6-dinitrophenyl) propanoate?
(3-fluoro-2,6-dinitrophenyl) propanoate has a molecular weight of 258.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2,6-dinitrophenyl) propanoate is sourced from PubChem (CID 174727561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).