2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione

C17H12N2O4 — CID 15736812

IUPAC2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O4/c20-16-13-8-2-3-9-14(13)17(21)18(16)11-5-7-12-6-1-4-10-15(12)19(22)23/h1-10H,11H2/b7-5+
InChIKeyJGLDMQGSJVSJOV-FNORWQNLSA-N
MW308.29 g/mol
LogP2.90
Rot. Bonds4

About 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 15736812) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
PubChem CID15736812
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O4/c20-16-13-8-2-3-9-14(13)17(21)18(16)11-5-7-12-6-1-4-10-15(12)19(22)23/h1-10H,11H2/b7-5+
InChIKeyJGLDMQGSJVSJOV-FNORWQNLSA-N
XLogP2.90
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
CID 21188853
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3-pyridin-4-ylimidazolidin-2-one
CID 14834212
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[(E)-3-thiophen-2-ylprop-2-enyl]isoindole-1,3-dione
CID 15579968
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione (CID 15736812) is 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is JGLDMQGSJVSJOV-FNORWQNLSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-16-13-8-2-3-9-14(13)17(21)18(16)11-5-7-12-6-1-4-10-15(12)19(22)23/h1-10H,11H2/b7-5+.
What are the key properties of 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione?
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 308.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 15736812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).