(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H17N3O2 — CID 124907864

IUPAC(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(/N=N/c3ccccc3)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H17N3O2/c25-20-18-13-6-7-14(12-13)19(18)21(26)24(20)17-10-8-16(9-11-17)23-22-15-4-2-1-3-5-15/h1-11,13-14,18-19H,12H2/b23-22+/t13-,14-,18+,19+/m0/s1
InChIKeyGTYCANGKLPVQAW-HBWILYOLSA-N
MW343.39 g/mol
LogP4.41
Rot. Bonds3

About (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124907864) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124907864
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(/N=N/c3ccccc3)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H17N3O2/c25-20-18-13-6-7-14(12-13)19(18)21(26)24(20)17-10-8-16(9-11-17)23-22-15-4-2-1-3-5-15/h1-11,13-14,18-19H,12H2/b23-22+/t13-,14-,18+,19+/m0/s1
InChIKeyGTYCANGKLPVQAW-HBWILYOLSA-N
XLogP4.41
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
(1R,2R,6S,7R)-4-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117699
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3097002
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124907864) is (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(/N=N/c3ccccc3)cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GTYCANGKLPVQAW-HBWILYOLSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-20-18-13-6-7-14(12-13)19(18)21(26)24(20)17-10-8-16(9-11-17)23-22-15-4-2-1-3-5-15/h1-11,13-14,18-19H,12H2/b23-22+/t13-,14-,18+,19+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 343.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124907864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).