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

C15H11BrN2O4 — CID 98070333

IUPAC(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H11BrN2O4/c16-10-6-9(18(21)22)3-4-11(10)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h1-4,6-8,12-13H,5H2/t7-,8-,12-,13-/m0/s1
InChIKeyHTJWAVURXJMVGD-XMUKKISLSA-N
MW363.17 g/mol
LogP2.67
Rot. Bonds2

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

(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98070333) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98070333
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Name(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H11BrN2O4/c16-10-6-9(18(21)22)3-4-11(10)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h1-4,6-8,12-13H,5H2/t7-,8-,12-,13-/m0/s1
InChIKeyHTJWAVURXJMVGD-XMUKKISLSA-N
XLogP2.67
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Related Compounds

(1R,2R,6R,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100868867
(1R,2S,6R,7R,8R,10S)-4-(2-bromo-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811584
(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198491
(1R,2S,6S,7S)-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880182
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140438
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736
4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98070333) is (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-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+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HTJWAVURXJMVGD-XMUKKISLSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c16-10-6-9(18(21)22)3-4-11(10)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h1-4,6-8,12-13H,5H2/t7-,8-,12-,13-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 363.17 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98070333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).