1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione

C14H7Cl4N3O4 — CID 90211649

IUPAC1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione
SMILESO=C1N(c2cc(Cl)cc(Cl)c2O)C(=O)N1c1cc(Cl)cc(Cl)c1NO
InChIInChI=1S/C14H7Cl4N3O4/c15-5-1-7(17)11(19-25)9(3-5)20-13(23)21(14(20)24)10-4-6(16)2-8(18)12(10)22/h1-4,19,22,25H
InChIKeyPKBWOTNKBTVORQ-UHFFFAOYSA-N
MW423.04 g/mol
LogP5.37
Rot. Bonds3

About 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione

1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione (PubChem CID 90211649) has the molecular formula C14H7Cl4N3O4 and a molecular weight of 423.04 g/mol. Its IUPAC name is 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione.

Molecular Properties

Compound Name1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione
PubChem CID90211649
Molecular FormulaC14H7Cl4N3O4
Molecular Weight423.04 g/mol
Exact Mass420.92
IUPAC Name1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione
SMILESO=C1N(c2cc(Cl)cc(Cl)c2O)C(=O)N1c1cc(Cl)cc(Cl)c1NO
InChIInChI=1S/C14H7Cl4N3O4/c15-5-1-7(17)11(19-25)9(3-5)20-13(23)21(14(20)24)10-4-6(16)2-8(18)12(10)22/h1-4,19,22,25H
InChIKeyPKBWOTNKBTVORQ-UHFFFAOYSA-N
XLogP5.37
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.04
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione?
The IUPAC name of 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione (CID 90211649) is 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione.
What is the SMILES notation for 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione?
The canonical SMILES for 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione is O=C1N(c2cc(Cl)cc(Cl)c2O)C(=O)N1c1cc(Cl)cc(Cl)c1NO.
What is the InChIKey of 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione?
The InChIKey is PKBWOTNKBTVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl4N3O4/c15-5-1-7(17)11(19-25)9(3-5)20-13(23)21(14(20)24)10-4-6(16)2-8(18)12(10)22/h1-4,19,22,25H.
What are the key properties of 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione?
1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione has a molecular weight of 423.04 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-2-(hydroxyamino)phenyl]-3-(3,5-dichloro-2-hydroxyphenyl)-1,3-diazetidine-2,4-dione is sourced from PubChem (CID 90211649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).