(3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C21H19BrN2O5 — CID 68544094

IUPAC(3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12CC[C@](CCBr)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C21H19BrN2O5/c1-20-8-9-21(29-20,10-11-22)17-16(20)18(25)23(19(17)26)14-6-7-15(24(27)28)13-5-3-2-4-12(13)14/h2-7,16-17H,8-11H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyUMABBGYJMPIDOR-HRQSHJORSA-N
MW459.30 g/mol
LogP3.96
Rot. Bonds4

About (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 68544094) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID68544094
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name(3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12CC[C@](CCBr)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C21H19BrN2O5/c1-20-8-9-21(29-20,10-11-22)17-16(20)18(25)23(19(17)26)14-6-7-15(24(27)28)13-5-3-2-4-12(13)14/h2-7,16-17H,8-11H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyUMABBGYJMPIDOR-HRQSHJORSA-N
XLogP3.96
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 68544094) is (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@]12CC[C@](CCBr)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UMABBGYJMPIDOR-HRQSHJORSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-20-8-9-21(29-20,10-11-22)17-16(20)18(25)23(19(17)26)14-6-7-15(24(27)28)13-5-3-2-4-12(13)14/h2-7,16-17H,8-11H2,1H3/t16-,17+,20-,21-/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 459.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-4-(2-bromoethyl)-7-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 68544094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).