benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate

C18H20N2O2 — CID 134337070

IUPACbenzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nncc2c1CCCCCC2
InChIInChI=1S/C18H20N2O2/c21-18(22-13-14-8-4-3-5-9-14)17-16-11-7-2-1-6-10-15(16)12-19-20-17/h3-5,8-9,12H,1-2,6-7,10-11,13H2
InChIKeyGNDQGEBIKHRZTO-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.49
Rot. Bonds3

About benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate

benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate (PubChem CID 134337070) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate
PubChem CID134337070
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namebenzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nncc2c1CCCCCC2
InChIInChI=1S/C18H20N2O2/c21-18(22-13-14-8-4-3-5-9-14)17-16-11-7-2-1-6-10-15(16)12-19-20-17/h3-5,8-9,12H,1-2,6-7,10-11,13H2
InChIKeyGNDQGEBIKHRZTO-UHFFFAOYSA-N
XLogP3.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate?
The IUPAC name of benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate (CID 134337070) is benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate.
What is the SMILES notation for benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate?
The canonical SMILES for benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate is O=C(OCc1ccccc1)c1nncc2c1CCCCCC2.
What is the InChIKey of benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate?
The InChIKey is GNDQGEBIKHRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(22-13-14-8-4-3-5-9-14)17-16-11-7-2-1-6-10-15(16)12-19-20-17/h3-5,8-9,12H,1-2,6-7,10-11,13H2.
What are the key properties of benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate?
benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate is sourced from PubChem (CID 134337070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).