(1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile

C15H15N3O — CID 10634637

IUPAC(1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile
SMILESC=CCN1C[C@@H]2C[C@@H]3C[C@H](C1=O)[C@H]2C(C#N)=C3C#N
InChIInChI=1S/C15H15N3O/c1-2-3-18-8-10-4-9-5-11(15(18)19)14(10)13(7-17)12(9)6-16/h2,9-11,14H,1,3-5,8H2/t9-,10+,11+,14+/m1/s1
InChIKeySTMGTKACMKRGOB-ZHPDPMBESA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds2

About (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile

(1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile (PubChem CID 10634637) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile.

Molecular Properties

Compound Name(1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile
PubChem CID10634637
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name(1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile
SMILESC=CCN1C[C@@H]2C[C@@H]3C[C@H](C1=O)[C@H]2C(C#N)=C3C#N
InChIInChI=1S/C15H15N3O/c1-2-3-18-8-10-4-9-5-11(15(18)19)14(10)13(7-17)12(9)6-16/h2,9-11,14H,1,3-5,8H2/t9-,10+,11+,14+/m1/s1
InChIKeySTMGTKACMKRGOB-ZHPDPMBESA-N
XLogP1.63
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
The IUPAC name of (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile (CID 10634637) is (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile.
What is the SMILES notation for (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
The canonical SMILES for (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile is C=CCN1C[C@@H]2C[C@@H]3C[C@H](C1=O)[C@H]2C(C#N)=C3C#N.
What is the InChIKey of (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
The InChIKey is STMGTKACMKRGOB-ZHPDPMBESA-N. The full InChI is InChI=1S/C15H15N3O/c1-2-3-18-8-10-4-9-5-11(15(18)19)14(10)13(7-17)12(9)6-16/h2,9-11,14H,1,3-5,8H2/t9-,10+,11+,14+/m1/s1.
What are the key properties of (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
(1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile has a molecular weight of 253.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S)-4-oxo-5-prop-2-enyl-5-azatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile is sourced from PubChem (CID 10634637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).