(Z)-but-2-enedioic acid;isoindole-1,3-dione

C12H9NO6 — CID 69393204

IUPAC(Z)-but-2-enedioic acid;isoindole-1,3-dione
SMILESO=C(O)/C=C\C(=O)O.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C4H4O4/c10-7-5-3-1-2-4-6(5)8(11)9-7;5-3(6)1-2-4(7)8/h1-4H,(H,9,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNWPYAKWXPBVIDT-BTJKTKAUSA-N
MW263.21 g/mol
LogP0.28
Rot. Bonds2

About (Z)-but-2-enedioic acid;isoindole-1,3-dione

(Z)-but-2-enedioic acid;isoindole-1,3-dione (PubChem CID 69393204) has the molecular formula C12H9NO6 and a molecular weight of 263.21 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;isoindole-1,3-dione.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;isoindole-1,3-dione
PubChem CID69393204
Molecular FormulaC12H9NO6
Molecular Weight263.21 g/mol
Exact Mass263.04
IUPAC Name(Z)-but-2-enedioic acid;isoindole-1,3-dione
SMILESO=C(O)/C=C\C(=O)O.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C4H4O4/c10-7-5-3-1-2-4-6(5)8(11)9-7;5-3(6)1-2-4(7)8/h1-4H,(H,9,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNWPYAKWXPBVIDT-BTJKTKAUSA-N
XLogP0.28
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phthalimide
CID 6809
N-Hydroxyphthalimide
CID 10665
N-(hydroxymethyl)phthalimide
CID 8354
N-Carbethoxyphthalimide
CID 31187
N-Phthaloylglycine
CID 20825
N-(Phenylseleno)phthalimide
CID 590397
3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
Potassium phthalimide
CID 3356745
Phthalimidoperoxycaproic acid
CID 9860421
4-Phthalimidobutyric acid
CID 18411
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
2-Benzoyl-1H-isoindole-1,3(2H)-dione
CID 97623

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;isoindole-1,3-dione?
The IUPAC name of (Z)-but-2-enedioic acid;isoindole-1,3-dione (CID 69393204) is (Z)-but-2-enedioic acid;isoindole-1,3-dione.
What is the SMILES notation for (Z)-but-2-enedioic acid;isoindole-1,3-dione?
The canonical SMILES for (Z)-but-2-enedioic acid;isoindole-1,3-dione is O=C(O)/C=C\C(=O)O.O=C1NC(=O)c2ccccc21.
What is the InChIKey of (Z)-but-2-enedioic acid;isoindole-1,3-dione?
The InChIKey is NWPYAKWXPBVIDT-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H5NO2.C4H4O4/c10-7-5-3-1-2-4-6(5)8(11)9-7;5-3(6)1-2-4(7)8/h1-4H,(H,9,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;isoindole-1,3-dione?
(Z)-but-2-enedioic acid;isoindole-1,3-dione has a molecular weight of 263.21 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;isoindole-1,3-dione is sourced from PubChem (CID 69393204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).