[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate

C14H11NO8 — CID 142827773

IUPAC[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
SMILESO=C(Oc1ccccc1OOO)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO8/c16-14(21-12-3-1-2-4-13(12)22-23-19)11-7-5-10(6-8-11)9-20-15(17)18/h1-8,19H,9H2
InChIKeyXYLFVDBGSNRJQE-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.40
Rot. Bonds7

About [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate

[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate (PubChem CID 142827773) has the molecular formula C14H11NO8 and a molecular weight of 321.24 g/mol. Its IUPAC name is [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate.

Molecular Properties

Compound Name[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
PubChem CID142827773
Molecular FormulaC14H11NO8
Molecular Weight321.24 g/mol
Exact Mass321.05
IUPAC Name[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
SMILESO=C(Oc1ccccc1OOO)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO8/c16-14(21-12-3-1-2-4-13(12)22-23-19)11-7-5-10(6-8-11)9-20-15(17)18/h1-8,19H,9H2
InChIKeyXYLFVDBGSNRJQE-UHFFFAOYSA-N
XLogP2.40
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
CID 141055825
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate
CID 155170544
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
(4-acetylphenyl)methyl nitrate
CID 58158806
(2-nitrooxyphenyl) benzoate
CID 151932386
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
benzyl nitrate;toluene
CID 175247849
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(4-aminooxyphenyl)methyl nitrate
CID 144534541

Frequently Asked Questions

What is the IUPAC name of [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate?
The IUPAC name of [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate (CID 142827773) is [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate.
What is the SMILES notation for [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate?
The canonical SMILES for [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate is O=C(Oc1ccccc1OOO)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate?
The InChIKey is XYLFVDBGSNRJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO8/c16-14(21-12-3-1-2-4-13(12)22-23-19)11-7-5-10(6-8-11)9-20-15(17)18/h1-8,19H,9H2.
What are the key properties of [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate?
[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate has a molecular weight of 321.24 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 142827773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).