(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one

C6H7NO — CID 11815836

IUPAC(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCN1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C6H7NO/c1-7-5-3-2-4(5)6(7)8/h2-5H,1H3/t4-,5+/m1/s1
InChIKeyFUYSJCQQUNMNIX-UHNVWZDZSA-N
MW109.13 g/mol
LogP0.01
Rot. Bonds

About (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one

(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 11815836) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID11815836
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCN1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C6H7NO/c1-7-5-3-2-4(5)6(7)8/h2-5H,1H3/t4-,5+/m1/s1
InChIKeyFUYSJCQQUNMNIX-UHNVWZDZSA-N
XLogP0.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 11815836) is (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one is CN1C(=O)[C@@H]2C=C[C@@H]21.
What is the InChIKey of (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is FUYSJCQQUNMNIX-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H7NO/c1-7-5-3-2-4(5)6(7)8/h2-5H,1H3/t4-,5+/m1/s1.
What are the key properties of (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 109.13 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 11815836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).