(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one

C15H18ClNO — CID 10989127

IUPAC(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESO=C1[C@H](Cl)C/C=C/CCCN1Cc1ccccc1
InChIInChI=1S/C15H18ClNO/c16-14-10-6-1-2-7-11-17(15(14)18)12-13-8-4-3-5-9-13/h1,3-6,8-9,14H,2,7,10-12H2/b6-1+/t14-/m1/s1
InChIKeyULKLGJQXSSZIPU-BVUGVZOXSA-N
MW263.77 g/mol
LogP3.36
Rot. Bonds2

About (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one

(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one (PubChem CID 10989127) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one.

Molecular Properties

Compound Name(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
PubChem CID10989127
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESO=C1[C@H](Cl)C/C=C/CCCN1Cc1ccccc1
InChIInChI=1S/C15H18ClNO/c16-14-10-6-1-2-7-11-17(15(14)18)12-13-8-4-3-5-9-13/h1,3-6,8-9,14H,2,7,10-12H2/b6-1+/t14-/m1/s1
InChIKeyULKLGJQXSSZIPU-BVUGVZOXSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
The IUPAC name of (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one (CID 10989127) is (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one.
What is the SMILES notation for (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
The canonical SMILES for (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one is O=C1[C@H](Cl)C/C=C/CCCN1Cc1ccccc1.
What is the InChIKey of (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
The InChIKey is ULKLGJQXSSZIPU-BVUGVZOXSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-14-10-6-1-2-7-11-17(15(14)18)12-13-8-4-3-5-9-13/h1,3-6,8-9,14H,2,7,10-12H2/b6-1+/t14-/m1/s1.
What are the key properties of (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one has a molecular weight of 263.77 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one is sourced from PubChem (CID 10989127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).