benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione

C15H14N2O4 — CID 70306000

IUPACbenzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione
SMILESO=C(O)c1ccccc1.O=C1C=CNC1=O.c1cc[nH]c1
InChIInChI=1S/C7H6O2.C4H3NO2.C4H5N/c8-7(9)6-4-2-1-3-5-6;6-3-1-2-5-4(3)7;1-2-4-5-3-1/h1-5H,(H,8,9);1-2H,(H,5,6,7);1-5H
InChIKeyZLVIKKHTXHPOPW-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.60
Rot. Bonds1

About benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione

benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione (PubChem CID 70306000) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione.

Molecular Properties

Compound Namebenzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione
PubChem CID70306000
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namebenzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione
SMILESO=C(O)c1ccccc1.O=C1C=CNC1=O.c1cc[nH]c1
InChIInChI=1S/C7H6O2.C4H3NO2.C4H5N/c8-7(9)6-4-2-1-3-5-6;6-3-1-2-5-4(3)7;1-2-4-5-3-1/h1-5H,(H,8,9);1-2H,(H,5,6,7);1-5H
InChIKeyZLVIKKHTXHPOPW-UHFFFAOYSA-N
XLogP1.60
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione?
The IUPAC name of benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione (CID 70306000) is benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione.
What is the SMILES notation for benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione?
The canonical SMILES for benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione is O=C(O)c1ccccc1.O=C1C=CNC1=O.c1cc[nH]c1.
What is the InChIKey of benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione?
The InChIKey is ZLVIKKHTXHPOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H3NO2.C4H5N/c8-7(9)6-4-2-1-3-5-6;6-3-1-2-5-4(3)7;1-2-4-5-3-1/h1-5H,(H,8,9);1-2H,(H,5,6,7);1-5H.
What are the key properties of benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione?
benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione has a molecular weight of 286.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione is sourced from PubChem (CID 70306000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).