[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate

C22H18N2O6 — CID 2924832

IUPAC[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
SMILESCC1C=CCC2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)C12
InChIInChI=1S/C22H18N2O6/c1-13-4-2-7-18-19(13)21(26)23(20(18)25)15-8-10-17(11-9-15)30-22(27)14-5-3-6-16(12-14)24(28)29/h2-6,8-13,18-19H,7H2,1H3
InChIKeyFTBGEBZVDYQPMO-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.52
Rot. Bonds4

About [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate

[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate (PubChem CID 2924832) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
PubChem CID2924832
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
SMILESCC1C=CCC2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)C12
InChIInChI=1S/C22H18N2O6/c1-13-4-2-7-18-19(13)21(26)23(20(18)25)15-8-10-17(11-9-15)30-22(27)14-5-3-6-16(12-14)24(28)29/h2-6,8-13,18-19H,7H2,1H3
InChIKeyFTBGEBZVDYQPMO-UHFFFAOYSA-N
XLogP3.52
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate
CID 7258747
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4101850
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 11903850
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 19645583
(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate?
The IUPAC name of [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate (CID 2924832) is [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate is CC1C=CCC2C(=O)N(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)C12.
What is the InChIKey of [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate?
The InChIKey is FTBGEBZVDYQPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-13-4-2-7-18-19(13)21(26)23(20(18)25)15-8-10-17(11-9-15)30-22(27)14-5-3-6-16(12-14)24(28)29/h2-6,8-13,18-19H,7H2,1H3.
What are the key properties of [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate?
[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate has a molecular weight of 406.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2924832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).