4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C17H15BrN2 — CID 772863

IUPAC4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCc1ccc2n1CCn1cc(-c3ccc(Br)cc3)cc1-2
InChIInChI=1S/C17H15BrN2/c1-12-2-7-16-17-10-14(11-19(17)8-9-20(12)16)13-3-5-15(18)6-4-13/h2-7,10-11H,8-9H2,1H3
InChIKeyGJFSICMRWSCHIT-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.71
Rot. Bonds1

About 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 772863) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID772863
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCc1ccc2n1CCn1cc(-c3ccc(Br)cc3)cc1-2
InChIInChI=1S/C17H15BrN2/c1-12-2-7-16-17-10-14(11-19(17)8-9-20(12)16)13-3-5-15(18)6-4-13/h2-7,10-11H,8-9H2,1H3
InChIKeyGJFSICMRWSCHIT-UHFFFAOYSA-N
XLogP4.71
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 772863) is 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is Cc1ccc2n1CCn1cc(-c3ccc(Br)cc3)cc1-2.
What is the InChIKey of 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is GJFSICMRWSCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c1-12-2-7-16-17-10-14(11-19(17)8-9-20(12)16)13-3-5-15(18)6-4-13/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 327.23 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-10-methyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 772863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).