(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid

C12H8N2O6 — CID 62343912

IUPAC(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H8N2O6/c15-10(16)2-1-5-13-11(17)8-4-3-7(14(19)20)6-9(8)12(13)18/h1-4,6H,5H2,(H,15,16)/b2-1+
InChIKeyVFBZRYUQPIZIBJ-OWOJBTEDSA-N
MW276.20 g/mol
LogP0.83
Rot. Bonds4

About (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid

(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid (PubChem CID 62343912) has the molecular formula C12H8N2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
PubChem CID62343912
Molecular FormulaC12H8N2O6
Molecular Weight276.20 g/mol
Exact Mass276.04
IUPAC Name(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H8N2O6/c15-10(16)2-1-5-13-11(17)8-4-3-7(14(19)20)6-9(8)12(13)18/h1-4,6H,5H2,(H,15,16)/b2-1+
InChIKeyVFBZRYUQPIZIBJ-OWOJBTEDSA-N
XLogP0.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
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

2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
CID 77022800
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid (CID 62343912) is (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid is O=C(O)/C=C/CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid?
The InChIKey is VFBZRYUQPIZIBJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H8N2O6/c15-10(16)2-1-5-13-11(17)8-4-3-7(14(19)20)6-9(8)12(13)18/h1-4,6H,5H2,(H,15,16)/b2-1+.
What are the key properties of (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid?
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid has a molecular weight of 276.20 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid is sourced from PubChem (CID 62343912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).