10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene

C32H33N3O2 — CID 175410418

IUPAC10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene
SMILESCC1=C2CC(CC1)C2(C)C.c1ccc(Oc2cccnn2)cc1.c1ccc2c(c1)Nc1ccccc1O2
InChIInChI=1S/C12H9NO.C10H8N2O.C10H16/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-9(6-3-1)13-10-7-4-8-11-12-10;1-7-4-5-8-6-9(7)10(8,2)3/h1-8,13H;1-8H;8H,4-6H2,1-3H3
InChIKeyNQRUZTGTWNSIRN-UHFFFAOYSA-N
MW491.64 g/mol
LogP8.95
Rot. Bonds2

About 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene

10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene (PubChem CID 175410418) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene.

Molecular Properties

Compound Name10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene
PubChem CID175410418
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene
SMILESCC1=C2CC(CC1)C2(C)C.c1ccc(Oc2cccnn2)cc1.c1ccc2c(c1)Nc1ccccc1O2
InChIInChI=1S/C12H9NO.C10H8N2O.C10H16/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-9(6-3-1)13-10-7-4-8-11-12-10;1-7-4-5-8-6-9(7)10(8,2)3/h1-8,13H;1-8H;8H,4-6H2,1-3H3
InChIKeyNQRUZTGTWNSIRN-UHFFFAOYSA-N
XLogP8.95
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene?
The IUPAC name of 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene (CID 175410418) is 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene.
What is the SMILES notation for 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene?
The canonical SMILES for 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene is CC1=C2CC(CC1)C2(C)C.c1ccc(Oc2cccnn2)cc1.c1ccc2c(c1)Nc1ccccc1O2.
What is the InChIKey of 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene?
The InChIKey is NQRUZTGTWNSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO.C10H8N2O.C10H16/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-9(6-3-1)13-10-7-4-8-11-12-10;1-7-4-5-8-6-9(7)10(8,2)3/h1-8,13H;1-8H;8H,4-6H2,1-3H3.
What are the key properties of 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene?
10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene has a molecular weight of 491.64 g/mol, XLogP of 8.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-phenoxazine;3-phenoxypyridazine;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene is sourced from PubChem (CID 175410418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).