9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

C11H9ClN2O2 — CID 2300

IUPAC9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
SMILESCn1cc2c3c1C(=O)C(=O)C(Cl)=C3NCC2
InChIInChI=1S/C11H9ClN2O2/c1-14-4-5-2-3-13-8-6(5)9(14)11(16)10(15)7(8)12/h4,13H,2-3H2,1H3
InChIKeyPDESZTFOYLDOBQ-UHFFFAOYSA-N
MW236.66 g/mol
LogP0.84
Rot. Bonds

About 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione (PubChem CID 2300) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione.

Molecular Properties

Compound Name9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
PubChem CID2300
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
SMILESCn1cc2c3c1C(=O)C(=O)C(Cl)=C3NCC2
InChIInChI=1S/C11H9ClN2O2/c1-14-4-5-2-3-13-8-6(5)9(14)11(16)10(15)7(8)12/h4,13H,2-3H2,1H3
InChIKeyPDESZTFOYLDOBQ-UHFFFAOYSA-N
XLogP0.84
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The IUPAC name of 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione (CID 2300) is 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione.
What is the SMILES notation for 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The canonical SMILES for 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione is Cn1cc2c3c1C(=O)C(=O)C(Cl)=C3NCC2.
What is the InChIKey of 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The InChIKey is PDESZTFOYLDOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-14-4-5-2-3-13-8-6(5)9(14)11(16)10(15)7(8)12/h4,13H,2-3H2,1H3.
What are the key properties of 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione has a molecular weight of 236.66 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione is sourced from PubChem (CID 2300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).