(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H16BrN3O2 — CID 126411774

IUPAC(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccn1-c1ccc(Br)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H16BrN3O2/c21-14-5-7-15(8-6-14)23-9-1-2-16(23)11-22-24-19(25)17-12-3-4-13(10-12)18(17)20(24)26/h1-9,11-13,17-18H,10H2/t12-,13-,17-,18+/m0/s1
InChIKeyMKKABYTWVDOZBR-DSIZOQBWSA-N
MW410.27 g/mol
LogP3.38
Rot. Bonds3

About (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126411774) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126411774
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccn1-c1ccc(Br)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H16BrN3O2/c21-14-5-7-15(8-6-14)23-9-1-2-16(23)11-22-24-19(25)17-12-3-4-13(10-12)18(17)20(24)26/h1-9,11-13,17-18H,10H2/t12-,13-,17-,18+/m0/s1
InChIKeyMKKABYTWVDOZBR-DSIZOQBWSA-N
XLogP3.38
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126411774) is (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccn1-c1ccc(Br)cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MKKABYTWVDOZBR-DSIZOQBWSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c21-14-5-7-15(8-6-14)23-9-1-2-16(23)11-22-24-19(25)17-12-3-4-13(10-12)18(17)20(24)26/h1-9,11-13,17-18H,10H2/t12-,13-,17-,18+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 410.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126411774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).