11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

C11H12ClN2O2P — CID 12565842

IUPAC11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESCN1C(=O)c2cc(Cl)ccc2N2CCCP12=O
InChIInChI=1S/C11H12ClN2O2P/c1-13-11(15)9-7-8(12)3-4-10(9)14-5-2-6-17(13,14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyQXMHLNXPGRGGBP-UHFFFAOYSA-N
MW270.66 g/mol
LogP2.83
Rot. Bonds

About 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (PubChem CID 12565842) has the molecular formula C11H12ClN2O2P and a molecular weight of 270.66 g/mol. Its IUPAC name is 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.

Molecular Properties

Compound Name11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
PubChem CID12565842
Molecular FormulaC11H12ClN2O2P
Molecular Weight270.66 g/mol
Exact Mass270.03
IUPAC Name11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESCN1C(=O)c2cc(Cl)ccc2N2CCCP12=O
InChIInChI=1S/C11H12ClN2O2P/c1-13-11(15)9-7-8(12)3-4-10(9)14-5-2-6-17(13,14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyQXMHLNXPGRGGBP-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.66
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The IUPAC name of 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (CID 12565842) is 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.
What is the SMILES notation for 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The canonical SMILES for 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is CN1C(=O)c2cc(Cl)ccc2N2CCCP12=O.
What is the InChIKey of 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The InChIKey is QXMHLNXPGRGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN2O2P/c1-13-11(15)9-7-8(12)3-4-10(9)14-5-2-6-17(13,14)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one has a molecular weight of 270.66 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-7-methyl-6-oxo-2,7-diaza-6λ5-phosphatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is sourced from PubChem (CID 12565842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).