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

C6H7NO — CID 6931994

IUPAC(1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC1[C@@H]2C=C[C@@H]1NC2=O
InChIInChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5-/m0/s1
InChIKeyDDUFYKNOXPZZIW-WHFBIAKZSA-N
MW109.13 g/mol
LogP0.10
Rot. Bonds

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

(1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 6931994) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID6931994
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC1[C@@H]2C=C[C@@H]1NC2=O
InChIInChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5-/m0/s1
InChIKeyDDUFYKNOXPZZIW-WHFBIAKZSA-N
XLogP0.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity162

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+)-2-Azabicyclo(2.2.1)hept-5-en-3-one
CID 11789150
(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 2725037
2-Azabicyclo(2.2.1)hept-5-en-3-one
CID 548678
(1S)-(+)-2-Azabicyclo[2.2.1]hept-5-EN-3-one
CID 22213828
(1R,5R)-6-azabicyclo(3.2.1)oct-3-en-7-one
CID 55300356
3,3a-Dihydro-1H-indol-2(7aH)-one
CID 19985899
2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 25118430
(1S,4R)-6-(Trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 16094612
5-Fluoro-1,3,3a,7a-tetrahydroindol-2-one
CID 68402696
3-Butyl-3-azabicyclo[2.2.1]hept-5-en-2-one
CID 129905141
3,3a,6,6a-Tetrahydrocyclopenta[b]pyrrol-2(1H)-one
CID 13443843
(1R)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 21308715

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 6931994) is (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one is C1[C@@H]2C=C[C@@H]1NC2=O.
What is the InChIKey of (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is DDUFYKNOXPZZIW-WHFBIAKZSA-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-/m0/s1.
What are the key properties of (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one?
(1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 109.13 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 6931994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).