(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C21H16Br2N2O4 — CID 98277845

IUPAC(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H16Br2N2O4/c22-18-14-9-15(19(18)23)17-16(14)20(26)24(21(17)27)12-5-1-10(2-6-12)11-3-7-13(8-4-11)25(28)29/h1-8,14-19H,9H2/t14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyVASKOMIOHAYDFL-QMROVXIMSA-N
MW520.18 g/mol
LogP4.54
Rot. Bonds3

About (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98277845) has the molecular formula C21H16Br2N2O4 and a molecular weight of 520.18 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98277845
Molecular FormulaC21H16Br2N2O4
Molecular Weight520.18 g/mol
Exact Mass517.95
IUPAC Name(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H16Br2N2O4/c22-18-14-9-15(19(18)23)17-16(14)20(26)24(21(17)27)12-5-1-10(2-6-12)11-3-7-13(8-4-11)25(28)29/h1-8,14-19H,9H2/t14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyVASKOMIOHAYDFL-QMROVXIMSA-N
XLogP4.54
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98277845) is (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VASKOMIOHAYDFL-QMROVXIMSA-N. The full InChI is InChI=1S/C21H16Br2N2O4/c22-18-14-9-15(19(18)23)17-16(14)20(26)24(21(17)27)12-5-1-10(2-6-12)11-3-7-13(8-4-11)25(28)29/h1-8,14-19H,9H2/t14-,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 520.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98277845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).