(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H20N2O5 — CID 7065718

IUPAC(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5/c1-4-25-12-5-6-15(16(9-12)20(23)24)19-17(21)13-7-10(2)11(3)8-14(13)18(19)22/h5-6,9,13-14H,4,7-8H2,1-3H3/t13-,14+
InChIKeyRYVUKMBSSWACAK-OKILXGFUSA-N
MW344.37 g/mol
LogP3.23
Rot. Bonds4

About (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7065718) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7065718
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5/c1-4-25-12-5-6-15(16(9-12)20(23)24)19-17(21)13-7-10(2)11(3)8-14(13)18(19)22/h5-6,9,13-14H,4,7-8H2,1-3H3/t13-,14+
InChIKeyRYVUKMBSSWACAK-OKILXGFUSA-N
XLogP3.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.23
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

1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
CID 69275678
1-(4-ethoxy-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702047
(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40746978
ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 95362028
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 30024012
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(3aS,7aS)-2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364858

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7065718) is (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RYVUKMBSSWACAK-OKILXGFUSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-25-12-5-6-15(16(9-12)20(23)24)19-17(21)13-7-10(2)11(3)8-14(13)18(19)22/h5-6,9,13-14H,4,7-8H2,1-3H3/t13-,14+.
What are the key properties of (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7065718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).