2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C9H13NO — CID 139517036

IUPAC2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCCN1C(=O)C2C=CC1C2
InChIInChI=1S/C9H13NO/c1-2-5-10-8-4-3-7(6-8)9(10)11/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVIOSSLIZXMKIDV-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.18
Rot. Bonds2

About 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one

2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 139517036) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID139517036
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCCN1C(=O)C2C=CC1C2
InChIInChI=1S/C9H13NO/c1-2-5-10-8-4-3-7(6-8)9(10)11/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVIOSSLIZXMKIDV-UHFFFAOYSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.18
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 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 139517036) is 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CCCN1C(=O)C2C=CC1C2.
What is the InChIKey of 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is VIOSSLIZXMKIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-5-10-8-4-3-7(6-8)9(10)11/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 139517036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).