3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione

C12H12Cl2N2O3 — CID 107653893

IUPAC3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione
SMILESCOC1CNC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1
InChIInChI=1S/C12H12Cl2N2O3/c1-19-10-5-11(17)16(12(18)15-6-10)9-3-7(13)2-8(14)4-9/h2-4,10H,5-6H2,1H3,(H,15,18)
InChIKeyOZODQFVKDJDHDA-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.45
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione

3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione (PubChem CID 107653893) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione
PubChem CID107653893
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione
SMILESCOC1CNC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1
InChIInChI=1S/C12H12Cl2N2O3/c1-19-10-5-11(17)16(12(18)15-6-10)9-3-7(13)2-8(14)4-9/h2-4,10H,5-6H2,1H3,(H,15,18)
InChIKeyOZODQFVKDJDHDA-UHFFFAOYSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione?
The IUPAC name of 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione (CID 107653893) is 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione is COC1CNC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione?
The InChIKey is OZODQFVKDJDHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-19-10-5-11(17)16(12(18)15-6-10)9-3-7(13)2-8(14)4-9/h2-4,10H,5-6H2,1H3,(H,15,18).
What are the key properties of 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione?
3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione has a molecular weight of 303.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione is sourced from PubChem (CID 107653893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).