2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione

C14H14N2O4 — CID 122210343

IUPAC2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
SMILESCC(C)=C(C)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H14N2O4/c1-8(2)9(3)7-15-13(17)10-5-4-6-11(16(19)20)12(10)14(15)18/h4-6H,7H2,1-3H3
InChIKeyKXTKJJQDMZXFHD-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.55
Rot. Bonds3

About 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione

2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione (PubChem CID 122210343) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
PubChem CID122210343
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
SMILESCC(C)=C(C)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H14N2O4/c1-8(2)9(3)7-15-13(17)10-5-4-6-11(16(19)20)12(10)14(15)18/h4-6H,7H2,1-3H3
InChIKeyKXTKJJQDMZXFHD-UHFFFAOYSA-N
XLogP2.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione (CID 122210343) is 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione is CC(C)=C(C)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione?
The InChIKey is KXTKJJQDMZXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8(2)9(3)7-15-13(17)10-5-4-6-11(16(19)20)12(10)14(15)18/h4-6H,7H2,1-3H3.
What are the key properties of 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione?
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione has a molecular weight of 274.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 122210343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).