10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one

C14H19NO — CID 123859528

IUPAC10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one
SMILESC=CC1=CC(=O)C(C)C2CCC/C=N\CC12
InChIInChI=1S/C14H19NO/c1-3-11-8-14(16)10(2)12-6-4-5-7-15-9-13(11)12/h3,7-8,10,12-13H,1,4-6,9H2,2H3/b15-7-
InChIKeyRGMLSCPQKDGIFH-CHHVJCJISA-N
MW217.31 g/mol
LogP2.80
Rot. Bonds1

About 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one

10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one (PubChem CID 123859528) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one.

Molecular Properties

Compound Name10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one
PubChem CID123859528
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one
SMILESC=CC1=CC(=O)C(C)C2CCC/C=N\CC12
InChIInChI=1S/C14H19NO/c1-3-11-8-14(16)10(2)12-6-4-5-7-15-9-13(11)12/h3,7-8,10,12-13H,1,4-6,9H2,2H3/b15-7-
InChIKeyRGMLSCPQKDGIFH-CHHVJCJISA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one?
The IUPAC name of 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one (CID 123859528) is 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one.
What is the SMILES notation for 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one?
The canonical SMILES for 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one is C=CC1=CC(=O)C(C)C2CCC/C=N\CC12.
What is the InChIKey of 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one?
The InChIKey is RGMLSCPQKDGIFH-CHHVJCJISA-N. The full InChI is InChI=1S/C14H19NO/c1-3-11-8-14(16)10(2)12-6-4-5-7-15-9-13(11)12/h3,7-8,10,12-13H,1,4-6,9H2,2H3/b15-7-.
What are the key properties of 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one?
10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one has a molecular weight of 217.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one is sourced from PubChem (CID 123859528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).