(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate

C14H6F5NO5 — CID 11660547

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C14H6F5NO5/c15-8-9(16)11(18)13(12(19)10(8)17)25-14(21)7-3-1-6(2-4-7)5-24-20(22)23/h1-4H,5H2
InChIKeyCEVHKUKYWJLAMM-UHFFFAOYSA-N
MW363.19 g/mol
LogP3.31
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate

(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate (PubChem CID 11660547) has the molecular formula C14H6F5NO5 and a molecular weight of 363.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
PubChem CID11660547
Molecular FormulaC14H6F5NO5
Molecular Weight363.19 g/mol
Exact Mass363.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C14H6F5NO5/c15-8-9(16)11(18)13(12(19)10(8)17)25-14(21)7-3-1-6(2-4-7)5-24-20(22)23/h1-4H,5H2
InChIKeyCEVHKUKYWJLAMM-UHFFFAOYSA-N
XLogP3.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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

(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
(4-acetylphenyl)methyl nitrate
CID 58158806
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
CID 142827773
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
CID 141055825
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
silver;carbanide;4-ethylbenzoic acid;molecular iodine;nitric acid;4-(nitrooxymethyl)benzoic acid;silver;hydroiodide
CID 162098408
[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate
CID 155170544

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate (CID 11660547) is (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate?
The InChIKey is CEVHKUKYWJLAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO5/c15-8-9(16)11(18)13(12(19)10(8)17)25-14(21)7-3-1-6(2-4-7)5-24-20(22)23/h1-4H,5H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate has a molecular weight of 363.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 11660547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).