(4-acetamidophenyl) 4-nitrooxybutanoate

C12H14N2O6 — CID 6918532

IUPAC(4-acetamidophenyl) 4-nitrooxybutanoate
SMILESCC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyXTMOQAKCOFLCRZ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.54
Rot. Bonds7

About (4-acetamidophenyl) 4-nitrooxybutanoate

(4-acetamidophenyl) 4-nitrooxybutanoate (PubChem CID 6918532) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-nitrooxybutanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-nitrooxybutanoate
PubChem CID6918532
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(4-acetamidophenyl) 4-nitrooxybutanoate
SMILESCC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyXTMOQAKCOFLCRZ-UHFFFAOYSA-N
XLogP1.54
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 4-nitrooxybutanoate?
The IUPAC name of (4-acetamidophenyl) 4-nitrooxybutanoate (CID 6918532) is (4-acetamidophenyl) 4-nitrooxybutanoate.
What is the SMILES notation for (4-acetamidophenyl) 4-nitrooxybutanoate?
The canonical SMILES for (4-acetamidophenyl) 4-nitrooxybutanoate is CC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])cc1.
What is the InChIKey of (4-acetamidophenyl) 4-nitrooxybutanoate?
The InChIKey is XTMOQAKCOFLCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15).
What are the key properties of (4-acetamidophenyl) 4-nitrooxybutanoate?
(4-acetamidophenyl) 4-nitrooxybutanoate has a molecular weight of 282.25 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-nitrooxybutanoate is sourced from PubChem (CID 6918532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).