[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate

C22H20N2O6 — CID 7258747

IUPAC[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H20N2O6/c1-13-5-10-18-19(11-13)21(26)23(20(18)25)15-6-8-17(9-7-15)30-22(27)14-3-2-4-16(12-14)24(28)29/h2-4,6-9,12-13,18-19H,5,10-11H2,1H3/t13-,18-,19-/m1/s1
InChIKeyRQYNFXLABWOWGX-UPRAQXHNSA-N
MW408.41 g/mol
LogP3.74
Rot. Bonds4

About [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate

[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate (PubChem CID 7258747) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate
PubChem CID7258747
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H20N2O6/c1-13-5-10-18-19(11-13)21(26)23(20(18)25)15-6-8-17(9-7-15)30-22(27)14-3-2-4-16(12-14)24(28)29/h2-4,6-9,12-13,18-19H,5,10-11H2,1H3/t13-,18-,19-/m1/s1
InChIKeyRQYNFXLABWOWGX-UPRAQXHNSA-N
XLogP3.74
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.74
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate with MolForge

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Related Compounds

[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
CID 2924832
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7297980
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7112812
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543043
[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
CID 5015349
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
(2,6-dimethylphenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7856957
(2,6-dimethylphenyl) 4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11917702

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate (CID 7258747) is [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate is C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate?
The InChIKey is RQYNFXLABWOWGX-UPRAQXHNSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-13-5-10-18-19(11-13)21(26)23(20(18)25)15-6-8-17(9-7-15)30-22(27)14-3-2-4-16(12-14)24(28)29/h2-4,6-9,12-13,18-19H,5,10-11H2,1H3/t13-,18-,19-/m1/s1.
What are the key properties of [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate?
[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate has a molecular weight of 408.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 7258747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).