(1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C11H13IN2O — CID 11099104

IUPAC(1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(I)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H13IN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1
InChIKeyGQVTUDRXPMPVRX-JGVFFNPUSA-N
MW316.14 g/mol
LogP1.16
Rot. Bonds

About (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11099104) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11099104
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name(1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(I)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H13IN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1
InChIKeyGQVTUDRXPMPVRX-JGVFFNPUSA-N
XLogP1.16
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11099104) is (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(I)ccc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GQVTUDRXPMPVRX-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H13IN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1.
What are the key properties of (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 316.14 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11099104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).