nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate

C10H6F5NO5 — CID 140545548

IUPACnitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate
SMILESCCC(C(=O)OO[N+](=O)[O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6F5NO5/c1-2-3(10(17)20-21-16(18)19)4-5(11)7(13)9(15)8(14)6(4)12/h3H,2H2,1H3
InChIKeyTVCQPFRRKNBBRY-UHFFFAOYSA-N
MW315.15 g/mol
LogP2.54
Rot. Bonds5

About nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate

nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate (PubChem CID 140545548) has the molecular formula C10H6F5NO5 and a molecular weight of 315.15 g/mol. Its IUPAC name is nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate.

Molecular Properties

Compound Namenitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate
PubChem CID140545548
Molecular FormulaC10H6F5NO5
Molecular Weight315.15 g/mol
Exact Mass315.02
IUPAC Namenitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate
SMILESCCC(C(=O)OO[N+](=O)[O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6F5NO5/c1-2-3(10(17)20-21-16(18)19)4-5(11)7(13)9(15)8(14)6(4)12/h3H,2H2,1H3
InChIKeyTVCQPFRRKNBBRY-UHFFFAOYSA-N
XLogP2.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.54
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': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate?
The IUPAC name of nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate (CID 140545548) is nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate.
What is the SMILES notation for nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate?
The canonical SMILES for nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate is CCC(C(=O)OO[N+](=O)[O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate?
The InChIKey is TVCQPFRRKNBBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO5/c1-2-3(10(17)20-21-16(18)19)4-5(11)7(13)9(15)8(14)6(4)12/h3H,2H2,1H3.
What are the key properties of nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate?
nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate has a molecular weight of 315.15 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate is sourced from PubChem (CID 140545548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).