5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione

C14H5IN2O2 — CID 141320841

IUPAC5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
SMILESO=c1nc2ccc(I)c3c(=O)nc4cccc1c4=c23
InChIInChI=1S/C14H5IN2O2/c15-7-4-5-9-12-10-6(13(18)16-9)2-1-3-8(10)17-14(19)11(7)12/h1-5H
InChIKeyLCKJVRVXYDBOTA-UHFFFAOYSA-N
MW360.11 g/mol
LogP1.71
Rot. Bonds

About 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione

5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione (PubChem CID 141320841) has the molecular formula C14H5IN2O2 and a molecular weight of 360.11 g/mol. Its IUPAC name is 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione.

Molecular Properties

Compound Name5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
PubChem CID141320841
Molecular FormulaC14H5IN2O2
Molecular Weight360.11 g/mol
Exact Mass359.94
IUPAC Name5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
SMILESO=c1nc2ccc(I)c3c(=O)nc4cccc1c4=c23
InChIInChI=1S/C14H5IN2O2/c15-7-4-5-9-12-10-6(13(18)16-9)2-1-3-8(10)17-14(19)11(7)12/h1-5H
InChIKeyLCKJVRVXYDBOTA-UHFFFAOYSA-N
XLogP1.71
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione with MolForge

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CID 141320844
5-Dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
The IUPAC name of 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione (CID 141320841) is 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione.
What is the SMILES notation for 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
The canonical SMILES for 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione is O=c1nc2ccc(I)c3c(=O)nc4cccc1c4=c23.
What is the InChIKey of 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
The InChIKey is LCKJVRVXYDBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5IN2O2/c15-7-4-5-9-12-10-6(13(18)16-9)2-1-3-8(10)17-14(19)11(7)12/h1-5H.
What are the key properties of 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione has a molecular weight of 360.11 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione is sourced from PubChem (CID 141320841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).