1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione

C10H9Cl2N3O2 — CID 134253432

IUPAC1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione
SMILESO=C1CCNCC(=O)N1c1c(Cl)cncc1Cl
InChIInChI=1S/C10H9Cl2N3O2/c11-6-3-14-4-7(12)10(6)15-8(16)1-2-13-5-9(15)17/h3-4,13H,1-2,5H2
InChIKeyMQUQOKYCSLYYFA-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.24
Rot. Bonds1

About 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione

1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione (PubChem CID 134253432) has the molecular formula C10H9Cl2N3O2 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione
PubChem CID134253432
Molecular FormulaC10H9Cl2N3O2
Molecular Weight274.11 g/mol
Exact Mass273.01
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione
SMILESO=C1CCNCC(=O)N1c1c(Cl)cncc1Cl
InChIInChI=1S/C10H9Cl2N3O2/c11-6-3-14-4-7(12)10(6)15-8(16)1-2-13-5-9(15)17/h3-4,13H,1-2,5H2
InChIKeyMQUQOKYCSLYYFA-UHFFFAOYSA-N
XLogP1.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione (CID 134253432) is 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione is O=C1CCNCC(=O)N1c1c(Cl)cncc1Cl.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione?
The InChIKey is MQUQOKYCSLYYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2/c11-6-3-14-4-7(12)10(6)15-8(16)1-2-13-5-9(15)17/h3-4,13H,1-2,5H2.
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione?
1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione has a molecular weight of 274.11 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-2,7-dione is sourced from PubChem (CID 134253432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).