(4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate

C21H15NO6 — CID 11682311

IUPAC(4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15NO6/c23-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)28-21(24)27-18-13-11-17(12-14-18)22(25)26/h1-14,20H
InChIKeyAPRUKPRTYWPBCN-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.73
Rot. Bonds6

About (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate

(4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate (PubChem CID 11682311) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate
PubChem CID11682311
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name(4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15NO6/c23-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)28-21(24)27-18-13-11-17(12-14-18)22(25)26/h1-14,20H
InChIKeyAPRUKPRTYWPBCN-UHFFFAOYSA-N
XLogP4.73
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate?
The IUPAC name of (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate (CID 11682311) is (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate.
What is the SMILES notation for (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate?
The canonical SMILES for (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate?
The InChIKey is APRUKPRTYWPBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c23-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)28-21(24)27-18-13-11-17(12-14-18)22(25)26/h1-14,20H.
What are the key properties of (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate?
(4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate has a molecular weight of 377.35 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate is sourced from PubChem (CID 11682311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).