9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione

C13H9ClN2O4 — CID 153289408

IUPAC9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione
SMILESCc1c2nc(-c3cccc(Cl)c3)n1OC(=O)C(=O)OC2
InChIInChI=1S/C13H9ClN2O4/c1-7-10-6-19-12(17)13(18)20-16(7)11(15-10)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3
InChIKeyKGAPOXYSBUDMEV-UHFFFAOYSA-N
MW292.68 g/mol
LogP1.52
Rot. Bonds1

About 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione

9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione (PubChem CID 153289408) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione.

Molecular Properties

Compound Name9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione
PubChem CID153289408
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione
SMILESCc1c2nc(-c3cccc(Cl)c3)n1OC(=O)C(=O)OC2
InChIInChI=1S/C13H9ClN2O4/c1-7-10-6-19-12(17)13(18)20-16(7)11(15-10)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3
InChIKeyKGAPOXYSBUDMEV-UHFFFAOYSA-N
XLogP1.52
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione?
The IUPAC name of 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione (CID 153289408) is 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione.
What is the SMILES notation for 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione?
The canonical SMILES for 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione is Cc1c2nc(-c3cccc(Cl)c3)n1OC(=O)C(=O)OC2.
What is the InChIKey of 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione?
The InChIKey is KGAPOXYSBUDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c1-7-10-6-19-12(17)13(18)20-16(7)11(15-10)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3.
What are the key properties of 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione?
9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione has a molecular weight of 292.68 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione is sourced from PubChem (CID 153289408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).