1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione

C11H10ClFN2O2 — CID 64961447

IUPAC1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2ccc(F)cc2Cl)C(=O)CN1
InChIInChI=1S/C11H10ClFN2O2/c12-8-5-7(13)1-2-9(8)15-4-3-10(16)14-6-11(15)17/h1-2,5H,3-4,6H2,(H,14,16)
InChIKeyPUHXDDGZUXJFPC-UHFFFAOYSA-N
MW256.66 g/mol
LogP1.33
Rot. Bonds1

About 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione

1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione (PubChem CID 64961447) has the molecular formula C11H10ClFN2O2 and a molecular weight of 256.66 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione
PubChem CID64961447
Molecular FormulaC11H10ClFN2O2
Molecular Weight256.66 g/mol
Exact Mass256.04
IUPAC Name1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2ccc(F)cc2Cl)C(=O)CN1
InChIInChI=1S/C11H10ClFN2O2/c12-8-5-7(13)1-2-9(8)15-4-3-10(16)14-6-11(15)17/h1-2,5H,3-4,6H2,(H,14,16)
InChIKeyPUHXDDGZUXJFPC-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione (CID 64961447) is 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione is O=C1CCN(c2ccc(F)cc2Cl)C(=O)CN1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione?
The InChIKey is PUHXDDGZUXJFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O2/c12-8-5-7(13)1-2-9(8)15-4-3-10(16)14-6-11(15)17/h1-2,5H,3-4,6H2,(H,14,16).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione?
1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione has a molecular weight of 256.66 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).