ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate

C28H25N3O3 — CID 54469939

IUPACethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate
SMILESCCOC(=O)C(N=O)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H25N3O3/c1-2-34-27(32)26(31-33)24-19-12-20-25(29-24)30-28(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20,26H,2H2,1H3,(H,29,30)
InChIKeyXHPIMUZUEXNMRR-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.86
Rot. Bonds9

About ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate

ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate (PubChem CID 54469939) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate
PubChem CID54469939
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Nameethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate
SMILESCCOC(=O)C(N=O)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H25N3O3/c1-2-34-27(32)26(31-33)24-19-12-20-25(29-24)30-28(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20,26H,2H2,1H3,(H,29,30)
InChIKeyXHPIMUZUEXNMRR-UHFFFAOYSA-N
XLogP5.86
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate (CID 54469939) is ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate is CCOC(=O)C(N=O)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate?
The InChIKey is XHPIMUZUEXNMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-2-34-27(32)26(31-33)24-19-12-20-25(29-24)30-28(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20,26H,2H2,1H3,(H,29,30).
What are the key properties of ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate?
ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate has a molecular weight of 451.53 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate is sourced from PubChem (CID 54469939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).