benzene-1,4-dicarboxamide;isoindole-1,3-dione

C16H13N3O4 — CID 18786708

IUPACbenzene-1,4-dicarboxamide;isoindole-1,3-dione
SMILESNC(=O)c1ccc(C(N)=O)cc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H8N2O2.C8H5NO2/c9-7(11)5-1-2-6(4-3-5)8(10)12;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H2,9,11)(H2,10,12);1-4H,(H,9,10,11)
InChIKeyBTKPIDYMOVEOGD-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.45
Rot. Bonds2

About benzene-1,4-dicarboxamide;isoindole-1,3-dione

benzene-1,4-dicarboxamide;isoindole-1,3-dione (PubChem CID 18786708) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is benzene-1,4-dicarboxamide;isoindole-1,3-dione.

Molecular Properties

Compound Namebenzene-1,4-dicarboxamide;isoindole-1,3-dione
PubChem CID18786708
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namebenzene-1,4-dicarboxamide;isoindole-1,3-dione
SMILESNC(=O)c1ccc(C(N)=O)cc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H8N2O2.C8H5NO2/c9-7(11)5-1-2-6(4-3-5)8(10)12;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H2,9,11)(H2,10,12);1-4H,(H,9,10,11)
InChIKeyBTKPIDYMOVEOGD-UHFFFAOYSA-N
XLogP0.45
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarboxamide;isoindole-1,3-dione?
The IUPAC name of benzene-1,4-dicarboxamide;isoindole-1,3-dione (CID 18786708) is benzene-1,4-dicarboxamide;isoindole-1,3-dione.
What is the SMILES notation for benzene-1,4-dicarboxamide;isoindole-1,3-dione?
The canonical SMILES for benzene-1,4-dicarboxamide;isoindole-1,3-dione is NC(=O)c1ccc(C(N)=O)cc1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of benzene-1,4-dicarboxamide;isoindole-1,3-dione?
The InChIKey is BTKPIDYMOVEOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.C8H5NO2/c9-7(11)5-1-2-6(4-3-5)8(10)12;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H2,9,11)(H2,10,12);1-4H,(H,9,10,11).
What are the key properties of benzene-1,4-dicarboxamide;isoindole-1,3-dione?
benzene-1,4-dicarboxamide;isoindole-1,3-dione has a molecular weight of 311.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dicarboxamide;isoindole-1,3-dione is sourced from PubChem (CID 18786708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).