(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

C11H13NO — CID 177467622

IUPAC(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESC=CCN1C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H13NO/c1-2-5-12-10-8-4-3-7(6-8)9(10)11(12)13/h2-4,7-10H,1,5-6H2/t7-,8+,9+,10-/m0/s1
InChIKeyFIMBECZNBBAYOY-JLIMGVALSA-N
MW175.23 g/mol
LogP1.21
Rot. Bonds2

About (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (PubChem CID 177467622) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.

Molecular Properties

Compound Name(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
PubChem CID177467622
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESC=CCN1C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H13NO/c1-2-5-12-10-8-4-3-7(6-8)9(10)11(12)13/h2-4,7-10H,1,5-6H2/t7-,8+,9+,10-/m0/s1
InChIKeyFIMBECZNBBAYOY-JLIMGVALSA-N
XLogP1.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 154988776
(1R,2R,6R,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124524744
(1R,2S,6S,7S)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27171536
(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130075
4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141484777
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 66486601

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The IUPAC name of (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (CID 177467622) is (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.
What is the SMILES notation for (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The canonical SMILES for (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is C=CCN1C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The InChIKey is FIMBECZNBBAYOY-JLIMGVALSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-5-12-10-8-4-3-7(6-8)9(10)11(12)13/h2-4,7-10H,1,5-6H2/t7-,8+,9+,10-/m0/s1.
What are the key properties of (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one has a molecular weight of 175.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is sourced from PubChem (CID 177467622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).