(3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C21H18N2O6 — CID 98249305

IUPAC(3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(Oc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H18N2O6/c1-11-3-2-4-14(7-11)28-15-9-12(8-13(10-15)23(26)27)22-20(24)18-16-5-6-17(29-16)19(18)21(22)25/h2-4,7-10,16-19H,5-6H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeySZQUKSDPJDSYML-VJANTYMQSA-N
MW394.38 g/mol
LogP3.36
Rot. Bonds4

About (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98249305) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98249305
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(Oc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H18N2O6/c1-11-3-2-4-14(7-11)28-15-9-12(8-13(10-15)23(26)27)22-20(24)18-16-5-6-17(29-16)19(18)21(22)25/h2-4,7-10,16-19H,5-6H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeySZQUKSDPJDSYML-VJANTYMQSA-N
XLogP3.36
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98249305) is (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1cccc(Oc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is SZQUKSDPJDSYML-VJANTYMQSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-11-3-2-4-14(7-11)28-15-9-12(8-13(10-15)23(26)27)22-20(24)18-16-5-6-17(29-16)19(18)21(22)25/h2-4,7-10,16-19H,5-6H2,1H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 394.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).