2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione

C19H14N2O5 — CID 50994550

IUPAC2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione
SMILESCC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O5/c1-12(22)14(10-13-6-8-15(9-7-13)21(25)26)11-20-18(23)16-4-2-3-5-17(16)19(20)24/h2-10H,11H2,1H3/b14-10+
InChIKeyKBVPTIQQZDUBIJ-GXDHUFHOSA-N
MW350.33 g/mol
LogP2.86
Rot. Bonds5

About 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione

2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione (PubChem CID 50994550) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione
PubChem CID50994550
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione
SMILESCC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O5/c1-12(22)14(10-13-6-8-15(9-7-13)21(25)26)11-20-18(23)16-4-2-3-5-17(16)19(20)24/h2-10H,11H2,1H3/b14-10+
InChIKeyKBVPTIQQZDUBIJ-GXDHUFHOSA-N
XLogP2.86
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione (CID 50994550) is 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione is CC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione?
The InChIKey is KBVPTIQQZDUBIJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-12(22)14(10-13-6-8-15(9-7-13)21(25)26)11-20-18(23)16-4-2-3-5-17(16)19(20)24/h2-10H,11H2,1H3/b14-10+.
What are the key properties of 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione?
2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione has a molecular weight of 350.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 50994550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).