(3,4-dinitrophenyl) phenyl carbonate

C13H8N2O7 — CID 71371152

IUPAC(3,4-dinitrophenyl) phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O7/c16-13(21-9-4-2-1-3-5-9)22-10-6-7-11(14(17)18)12(8-10)15(19)20/h1-8H
InChIKeyFRSDWSXTVZQXAI-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.08
Rot. Bonds4

About (3,4-dinitrophenyl) phenyl carbonate

(3,4-dinitrophenyl) phenyl carbonate (PubChem CID 71371152) has the molecular formula C13H8N2O7 and a molecular weight of 304.21 g/mol. Its IUPAC name is (3,4-dinitrophenyl) phenyl carbonate.

Molecular Properties

Compound Name(3,4-dinitrophenyl) phenyl carbonate
PubChem CID71371152
Molecular FormulaC13H8N2O7
Molecular Weight304.21 g/mol
Exact Mass304.03
IUPAC Name(3,4-dinitrophenyl) phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O7/c16-13(21-9-4-2-1-3-5-9)22-10-6-7-11(14(17)18)12(8-10)15(19)20/h1-8H
InChIKeyFRSDWSXTVZQXAI-UHFFFAOYSA-N
XLogP3.08
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
2-nitro-4-phenoxyphenol
CID 10775849
(4-fluorophenyl) phenyl carbonate
CID 555788
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
diphenyl carbonate;ethane;molecular iodine
CID 159087497
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
diphenyl carbonate;phenyl acetate
CID 90936233
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764

Frequently Asked Questions

What is the IUPAC name of (3,4-dinitrophenyl) phenyl carbonate?
The IUPAC name of (3,4-dinitrophenyl) phenyl carbonate (CID 71371152) is (3,4-dinitrophenyl) phenyl carbonate.
What is the SMILES notation for (3,4-dinitrophenyl) phenyl carbonate?
The canonical SMILES for (3,4-dinitrophenyl) phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (3,4-dinitrophenyl) phenyl carbonate?
The InChIKey is FRSDWSXTVZQXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O7/c16-13(21-9-4-2-1-3-5-9)22-10-6-7-11(14(17)18)12(8-10)15(19)20/h1-8H.
What are the key properties of (3,4-dinitrophenyl) phenyl carbonate?
(3,4-dinitrophenyl) phenyl carbonate has a molecular weight of 304.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitrophenyl) phenyl carbonate is sourced from PubChem (CID 71371152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).