(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C15H11N3O8 — CID 155793779

IUPAC(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@]1([N+](=O)[O-])C=C[C@@]2(CO)O1
InChIInChI=1S/C15H11N3O8/c19-7-14-5-6-15(26-14,18(24)25)11-10(14)12(20)16(13(11)21)8-1-3-9(4-2-8)17(22)23/h1-6,10-11,19H,7H2/t10-,11+,14-,15+/m0/s1
InChIKeyBEOYAMAJSXCEJJ-IDTSFGKNSA-N
MW361.27 g/mol
LogP0.00
Rot. Bonds4

About (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 155793779) has the molecular formula C15H11N3O8 and a molecular weight of 361.27 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID155793779
Molecular FormulaC15H11N3O8
Molecular Weight361.27 g/mol
Exact Mass361.05
IUPAC Name(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@]1([N+](=O)[O-])C=C[C@@]2(CO)O1
InChIInChI=1S/C15H11N3O8/c19-7-14-5-6-15(26-14,18(24)25)11-10(14)12(20)16(13(11)21)8-1-3-9(4-2-8)17(22)23/h1-6,10-11,19H,7H2/t10-,11+,14-,15+/m0/s1
InChIKeyBEOYAMAJSXCEJJ-IDTSFGKNSA-N
XLogP0.00
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793787
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 126338169
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 876642
(3aR,4S,7S,7aS)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50903328
(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104151
(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 11906365
(3aS,4R,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070919
(3aS,4R,7R,7aS)-2-(4-acetylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98211796
[4-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 100811362
1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4038457
(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11946732

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 155793779) is (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@]1([N+](=O)[O-])C=C[C@@]2(CO)O1.
What is the InChIKey of (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BEOYAMAJSXCEJJ-IDTSFGKNSA-N. The full InChI is InChI=1S/C15H11N3O8/c19-7-14-5-6-15(26-14,18(24)25)11-10(14)12(20)16(13(11)21)8-1-3-9(4-2-8)17(22)23/h1-6,10-11,19H,7H2/t10-,11+,14-,15+/m0/s1.
What are the key properties of (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 361.27 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 155793779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).