2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

C19H16N2O2 — CID 11881703

IUPAC2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12
InChIInChI=1S/C19H16N2O2/c1-10(2)15-12-7-8-13(15)17-16(12)18(22)21(19(17)23)14-6-4-3-5-11(14)9-20/h3-8,12-13,16-17H,1-2H3/t12-,13+,16-,17-/m1/s1
InChIKeyIQRRMJBELVGXQL-DLTLXFJOSA-N
MW304.35 g/mol
LogP2.82
Rot. Bonds1

About 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (PubChem CID 11881703) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
PubChem CID11881703
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12
InChIInChI=1S/C19H16N2O2/c1-10(2)15-12-7-8-13(15)17-16(12)18(22)21(19(17)23)14-6-4-3-5-11(14)9-20/h3-8,12-13,16-17H,1-2H3/t12-,13+,16-,17-/m1/s1
InChIKeyIQRRMJBELVGXQL-DLTLXFJOSA-N
XLogP2.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 100910918
(1S,2S,6R,7S)-4-(2-bromophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198956
4-(2-phenylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3742062
(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100876852
methyl 2-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98168622
2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124763631
2-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 100811601
(1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541476
(1S,2S,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306127
(1S,2R,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575637
4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 126373542
(1R,2S,6R,7R)-4-(4-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7118394

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The IUPAC name of 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (CID 11881703) is 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.
What is the SMILES notation for 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The canonical SMILES for 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12.
What is the InChIKey of 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The InChIKey is IQRRMJBELVGXQL-DLTLXFJOSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-10(2)15-12-7-8-13(15)17-16(12)18(22)21(19(17)23)14-6-4-3-5-11(14)9-20/h3-8,12-13,16-17H,1-2H3/t12-,13+,16-,17-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is sourced from PubChem (CID 11881703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).