(2-nitrooxyphenyl) benzoate

C13H9NO5 — CID 151932386

IUPAC(2-nitrooxyphenyl) benzoate
SMILESO=C(Oc1ccccc1O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H9NO5/c15-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14(16)17/h1-9H
InChIKeySZBLCNUGCVTSLI-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.48
Rot. Bonds4

About (2-nitrooxyphenyl) benzoate

(2-nitrooxyphenyl) benzoate (PubChem CID 151932386) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is (2-nitrooxyphenyl) benzoate.

Molecular Properties

Compound Name(2-nitrooxyphenyl) benzoate
PubChem CID151932386
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name(2-nitrooxyphenyl) benzoate
SMILESO=C(Oc1ccccc1O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H9NO5/c15-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14(16)17/h1-9H
InChIKeySZBLCNUGCVTSLI-UHFFFAOYSA-N
XLogP2.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

benzoic acid;(2-hydroxyphenyl) nitrate
CID 174507477
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-cyanatophenyl) benzoate
CID 151830190
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
sodium;hydride;nitro benzoate
CID 174940783
(2-formylphenyl) nitrate;methanol
CID 175529828
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
CID 142827773
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025

Frequently Asked Questions

What is the IUPAC name of (2-nitrooxyphenyl) benzoate?
The IUPAC name of (2-nitrooxyphenyl) benzoate (CID 151932386) is (2-nitrooxyphenyl) benzoate.
What is the SMILES notation for (2-nitrooxyphenyl) benzoate?
The canonical SMILES for (2-nitrooxyphenyl) benzoate is O=C(Oc1ccccc1O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitrooxyphenyl) benzoate?
The InChIKey is SZBLCNUGCVTSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14(16)17/h1-9H.
What are the key properties of (2-nitrooxyphenyl) benzoate?
(2-nitrooxyphenyl) benzoate has a molecular weight of 259.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrooxyphenyl) benzoate is sourced from PubChem (CID 151932386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).