bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one

C20H22Cl3N3O8 — CID 21230621

IUPACbis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one
SMILESO=C1CCCCCN1C(O)C(Cl)(Cl)Cl.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C8H12Cl3NO2.2C6H5NO3/c9-8(10,11)7(14)12-5-3-1-2-4-6(12)13;2*8-6-3-1-5(2-4-6)7(9)10/h7,14H,1-5H2;2*1-4,8H
InChIKeyVWPIAGDROANOFA-UHFFFAOYSA-N
MW538.77 g/mol
LogP4.68
Rot. Bonds3

About bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one

bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one (PubChem CID 21230621) has the molecular formula C20H22Cl3N3O8 and a molecular weight of 538.77 g/mol. Its IUPAC name is bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one.

Molecular Properties

Compound Namebis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one
PubChem CID21230621
Molecular FormulaC20H22Cl3N3O8
Molecular Weight538.77 g/mol
Exact Mass537.05
IUPAC Namebis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one
SMILESO=C1CCCCCN1C(O)C(Cl)(Cl)Cl.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C8H12Cl3NO2.2C6H5NO3/c9-8(10,11)7(14)12-5-3-1-2-4-6(12)13;2*8-6-3-1-5(2-4-6)7(9)10/h7,14H,1-5H2;2*1-4,8H
InChIKeyVWPIAGDROANOFA-UHFFFAOYSA-N
XLogP4.68
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.77
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one?
The IUPAC name of bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one (CID 21230621) is bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one.
What is the SMILES notation for bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one?
The canonical SMILES for bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one is O=C1CCCCCN1C(O)C(Cl)(Cl)Cl.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one?
The InChIKey is VWPIAGDROANOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO2.2C6H5NO3/c9-8(10,11)7(14)12-5-3-1-2-4-6(12)13;2*8-6-3-1-5(2-4-6)7(9)10/h7,14H,1-5H2;2*1-4,8H.
What are the key properties of bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one?
bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one has a molecular weight of 538.77 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one is sourced from PubChem (CID 21230621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).