(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H13BrN2O5 — CID 98197741

IUPAC(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C16H13BrN2O5/c1-15-5-6-16(2,24-15)12-11(15)13(20)18(14(12)21)9-4-3-8(17)7-10(9)19(22)23/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m0/s1
InChIKeyGPYKERXVRPIYND-GVAFMPQTSA-N
MW393.19 g/mol
LogP2.58
Rot. Bonds2

About (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98197741) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98197741
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C16H13BrN2O5/c1-15-5-6-16(2,24-15)12-11(15)13(20)18(14(12)21)9-4-3-8(17)7-10(9)19(22)23/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m0/s1
InChIKeyGPYKERXVRPIYND-GVAFMPQTSA-N
XLogP2.58
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98067980
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
(3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068081
(1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99649088
(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152
(1S,2R,6S,7R)-4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7128200
4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2844229
(1R,2S,6S,7S)-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880182
(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070450
(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070428
(3aS,4R,7S,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763690

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98197741) is (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GPYKERXVRPIYND-GVAFMPQTSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c1-15-5-6-16(2,24-15)12-11(15)13(20)18(14(12)21)9-4-3-8(17)7-10(9)19(22)23/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 393.19 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98197741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).