[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C19H14N2O6 — CID 7796956

IUPAC[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OC/C=C/c1ccccc1
InChIInChI=1S/C19H14N2O6/c22-17(27-10-4-7-13-5-2-1-3-6-13)12-20-18(23)15-9-8-14(21(25)26)11-16(15)19(20)24/h1-9,11H,10,12H2/b7-4+
InChIKeyNNSGSNCLDBTOTI-QPJJXVBHSA-N
MW366.33 g/mol
LogP2.45
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7796956) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7796956
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OC/C=C/c1ccccc1
InChIInChI=1S/C19H14N2O6/c22-17(27-10-4-7-13-5-2-1-3-6-13)12-20-18(23)15-9-8-14(21(25)26)11-16(15)19(20)24/h1-9,11H,10,12H2/b7-4+
InChIKeyNNSGSNCLDBTOTI-QPJJXVBHSA-N
XLogP2.45
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.45
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'}

Analyze [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
N-cyclohexyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385615
2-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-nitroisoindoline-1,3-dione
CID 3087084
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2563350
(2-Oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3929657
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl 2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)acrylate
CID 5504787
2-[5-(Benzyl-ethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 10250089
2-[6-(Benzyl-methyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985635
2-[6-(Benzyl-ethyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985638
2-[4-(Benzyl-ethyl-amino)-butyl]-5-nitro-isoindole-1,3-dione
CID 14985661
2-[5-(Ethyl-phenethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 15175426

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7796956) is [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is NNSGSNCLDBTOTI-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H14N2O6/c22-17(27-10-4-7-13-5-2-1-3-6-13)12-20-18(23)15-9-8-14(21(25)26)11-16(15)19(20)24/h1-9,11H,10,12H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 366.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7796956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).