2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

C12H15NO — CID 135080773

IUPAC2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC=C(C)C(=C)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C12H15NO/c1-8(2)9(3)7-13-11-5-4-10(6-11)12(13)14/h4-5,10-11H,1,3,6-7H2,2H3
InChIKeyRDMNVDVOPURLCC-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.91
Rot. Bonds3

About 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 135080773) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID135080773
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC=C(C)C(=C)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C12H15NO/c1-8(2)9(3)7-13-11-5-4-10(6-11)12(13)14/h4-5,10-11H,1,3,6-7H2,2H3
InChIKeyRDMNVDVOPURLCC-UHFFFAOYSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 135080773) is 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is C=C(C)C(=C)CN1C(=O)C2C=CC1C2.
What is the InChIKey of 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is RDMNVDVOPURLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8(2)9(3)7-13-11-5-4-10(6-11)12(13)14/h4-5,10-11H,1,3,6-7H2,2H3.
What are the key properties of 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 189.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 135080773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).