1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

C16H28N2 — CID 139443879

IUPAC1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCC1=NN=C(C(C)(C)C)C2CCCC(C)CCC12
InChIInChI=1S/C16H28N2/c1-11-7-6-8-14-13(10-9-11)12(2)17-18-15(14)16(3,4)5/h11,13-14H,6-10H2,1-5H3
InChIKeyIVHHYGZBXVIZSU-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.70
Rot. Bonds

About 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (PubChem CID 139443879) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
PubChem CID139443879
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCC1=NN=C(C(C)(C)C)C2CCCC(C)CCC12
InChIInChI=1S/C16H28N2/c1-11-7-6-8-14-13(10-9-11)12(2)17-18-15(14)16(3,4)5/h11,13-14H,6-10H2,1-5H3
InChIKeyIVHHYGZBXVIZSU-UHFFFAOYSA-N
XLogP4.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The IUPAC name of 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (CID 139443879) is 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.
What is the SMILES notation for 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The canonical SMILES for 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is CC1=NN=C(C(C)(C)C)C2CCCC(C)CCC12.
What is the InChIKey of 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The InChIKey is IVHHYGZBXVIZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-11-7-6-8-14-13(10-9-11)12(2)17-18-15(14)16(3,4)5/h11,13-14H,6-10H2,1-5H3.
What are the key properties of 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine has a molecular weight of 248.41 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,7-dimethyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is sourced from PubChem (CID 139443879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).