(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one

C6H7NO — CID 6931995

IUPAC(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=C1N[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5-/m1/s1
InChIKeyDDUFYKNOXPZZIW-RFZPGFLSSA-N
MW109.13 g/mol
LogP0.06
Rot. Bonds

About (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one

(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 6931995) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID6931995
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=C1N[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5-/m1/s1
InChIKeyDDUFYKNOXPZZIW-RFZPGFLSSA-N
XLogP0.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.06
H-Bond Donors ≤ 51
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,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 6931995) is (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one is O=C1N[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is DDUFYKNOXPZZIW-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5-/m1/s1.
What are the key properties of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one?
(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 109.13 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 6931995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).