1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate

C11H8Cl3NO6 — CID 70634202

IUPAC1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl3NO6/c12-11(13,14)6-21-10(17)9(16)20-5-7-1-3-8(4-2-7)15(18)19/h1-4H,5-6H2
InChIKeyFYEOVHDLUUMPQD-UHFFFAOYSA-N
MW356.55 g/mol
LogP2.55
Rot. Bonds4

About 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate

1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate (PubChem CID 70634202) has the molecular formula C11H8Cl3NO6 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate.

Molecular Properties

Compound Name1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
PubChem CID70634202
Molecular FormulaC11H8Cl3NO6
Molecular Weight356.55 g/mol
Exact Mass354.94
IUPAC Name1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl3NO6/c12-11(13,14)6-21-10(17)9(16)20-5-7-1-3-8(4-2-7)15(18)19/h1-4H,5-6H2
InChIKeyFYEOVHDLUUMPQD-UHFFFAOYSA-N
XLogP2.55
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate?
The IUPAC name of 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate (CID 70634202) is 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate.
What is the SMILES notation for 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate?
The canonical SMILES for 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate is O=C(OCc1ccc([N+](=O)[O-])cc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate?
The InChIKey is FYEOVHDLUUMPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO6/c12-11(13,14)6-21-10(17)9(16)20-5-7-1-3-8(4-2-7)15(18)19/h1-4H,5-6H2.
What are the key properties of 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate?
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate has a molecular weight of 356.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate is sourced from PubChem (CID 70634202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).