5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene

C12H11IN2O — CID 70832206

IUPAC5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
SMILESCC(C)c1cc2nc3oc(I)cc3cc2[nH]1
InChIInChI=1S/C12H11IN2O/c1-6(2)8-5-10-9(14-8)3-7-4-11(13)16-12(7)15-10/h3-6,14H,1-2H3
InChIKeyXYNGUDHIGLGRFL-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.04
Rot. Bonds1

About 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene

5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene (PubChem CID 70832206) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene.

Molecular Properties

Compound Name5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
PubChem CID70832206
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC Name5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
SMILESCC(C)c1cc2nc3oc(I)cc3cc2[nH]1
InChIInChI=1S/C12H11IN2O/c1-6(2)8-5-10-9(14-8)3-7-4-11(13)16-12(7)15-10/h3-6,14H,1-2H3
InChIKeyXYNGUDHIGLGRFL-UHFFFAOYSA-N
XLogP4.04
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
The IUPAC name of 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene (CID 70832206) is 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene.
What is the SMILES notation for 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
The canonical SMILES for 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene is CC(C)c1cc2nc3oc(I)cc3cc2[nH]1.
What is the InChIKey of 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
The InChIKey is XYNGUDHIGLGRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O/c1-6(2)8-5-10-9(14-8)3-7-4-11(13)16-12(7)15-10/h3-6,14H,1-2H3.
What are the key properties of 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene has a molecular weight of 326.14 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-11-propan-2-yl-4-oxa-2,10-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene is sourced from PubChem (CID 70832206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).