6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C16H12BrIN2O — CID 175085088

IUPAC6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESBrc1cc2c3c(c(-c4ccc(I)cc4)[nH]c3c1)NCCO2
InChIInChI=1S/C16H12BrIN2O/c17-10-7-12-14-13(8-10)21-6-5-19-16(14)15(20-12)9-1-3-11(18)4-2-9/h1-4,7-8,19-20H,5-6H2
InChIKeySLTLHIUWMIZCJK-UHFFFAOYSA-N
MW455.09 g/mol
LogP5.01
Rot. Bonds1

About 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 175085088) has the molecular formula C16H12BrIN2O and a molecular weight of 455.09 g/mol. Its IUPAC name is 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID175085088
Molecular FormulaC16H12BrIN2O
Molecular Weight455.09 g/mol
Exact Mass453.92
IUPAC Name6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESBrc1cc2c3c(c(-c4ccc(I)cc4)[nH]c3c1)NCCO2
InChIInChI=1S/C16H12BrIN2O/c17-10-7-12-14-13(8-10)21-6-5-19-16(14)15(20-12)9-1-3-11(18)4-2-9/h1-4,7-8,19-20H,5-6H2
InChIKeySLTLHIUWMIZCJK-UHFFFAOYSA-N
XLogP5.01
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.09
LogP ≤ 55.01
H-Bond Donors ≤ 52
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 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 175085088) is 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is Brc1cc2c3c(c(-c4ccc(I)cc4)[nH]c3c1)NCCO2.
What is the InChIKey of 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is SLTLHIUWMIZCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrIN2O/c17-10-7-12-14-13(8-10)21-6-5-19-16(14)15(20-12)9-1-3-11(18)4-2-9/h1-4,7-8,19-20H,5-6H2.
What are the key properties of 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 455.09 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 175085088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).