(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one

C7H8ClNO — CID 151918156

IUPAC(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2C(Cl)CC=CN12
InChIInChI=1S/C7H8ClNO/c8-5-2-1-3-9-6(5)4-7(9)10/h1,3,5-6H,2,4H2/t5?,6-/m0/s1
InChIKeySWEVHRYQFLZELA-GDVGLLTNSA-N
MW157.60 g/mol
LogP1.11
Rot. Bonds

About (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 151918156) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID151918156
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2C(Cl)CC=CN12
InChIInChI=1S/C7H8ClNO/c8-5-2-1-3-9-6(5)4-7(9)10/h1,3,5-6H,2,4H2/t5?,6-/m0/s1
InChIKeySWEVHRYQFLZELA-GDVGLLTNSA-N
XLogP1.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 151918156) is (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1C[C@H]2C(Cl)CC=CN12.
What is the InChIKey of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is SWEVHRYQFLZELA-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H8ClNO/c8-5-2-1-3-9-6(5)4-7(9)10/h1,3,5-6H,2,4H2/t5?,6-/m0/s1.
What are the key properties of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 157.60 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 151918156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).