(4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate

C15H12N2O6 — CID 2365638

IUPAC(4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O6/c18-15(9-11-1-5-13(6-2-11)16(19)20)23-10-12-3-7-14(8-4-12)17(21)22/h1-8H,9-10H2
InChIKeyRMGCTWYEAMVMBE-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.79
Rot. Bonds6

About (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate

(4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate (PubChem CID 2365638) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate
PubChem CID2365638
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name(4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O6/c18-15(9-11-1-5-13(6-2-11)16(19)20)23-10-12-3-7-14(8-4-12)17(21)22/h1-8H,9-10H2
InChIKeyRMGCTWYEAMVMBE-UHFFFAOYSA-N
XLogP2.79
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate (CID 2365638) is (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate is O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate?
The InChIKey is RMGCTWYEAMVMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-15(9-11-1-5-13(6-2-11)16(19)20)23-10-12-3-7-14(8-4-12)17(21)22/h1-8H,9-10H2.
What are the key properties of (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate?
(4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate has a molecular weight of 316.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 2365638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).