(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C20H18N2O6 — CID 2902348

IUPAC(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)Oc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c1-12(2)11-17(20(25)28-14-9-7-13(8-10-14)22(26)27)21-18(23)15-5-3-4-6-16(15)19(21)24/h3-10,12,17H,11H2,1-2H3
InChIKeyQSIGAYLBJGAJSU-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.21
Rot. Bonds6

About (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 2902348) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID2902348
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)Oc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c1-12(2)11-17(20(25)28-14-9-7-13(8-10-14)22(26)27)21-18(23)15-5-3-4-6-16(15)19(21)24/h3-10,12,17H,11H2,1-2H3
InChIKeyQSIGAYLBJGAJSU-UHFFFAOYSA-N
XLogP3.21
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.21
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'}

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Related Compounds

(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19170525
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
CID 12031655
[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645792
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 2902348) is (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)Oc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is QSIGAYLBJGAJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(2)11-17(20(25)28-14-9-7-13(8-10-14)22(26)27)21-18(23)15-5-3-4-6-16(15)19(21)24/h3-10,12,17H,11H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 382.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 2902348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).