2-benzoyloxybutanedioic acid;pyrrole-2,5-dione

C15H13NO8 — CID 68672727

IUPAC2-benzoyloxybutanedioic acid;pyrrole-2,5-dione
SMILESO=C(O)CC(OC(=O)c1ccccc1)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C11H10O6.C4H3NO2/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7;6-3-1-2-4(7)5-3/h1-5,8H,6H2,(H,12,13)(H,14,15);1-2H,(H,5,6,7)
InChIKeyIEPNIABDPZCRIB-UHFFFAOYSA-N
MW335.27 g/mol
LogP-0.03
Rot. Bonds5

About 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione

2-benzoyloxybutanedioic acid;pyrrole-2,5-dione (PubChem CID 68672727) has the molecular formula C15H13NO8 and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-benzoyloxybutanedioic acid;pyrrole-2,5-dione
PubChem CID68672727
Molecular FormulaC15H13NO8
Molecular Weight335.27 g/mol
Exact Mass335.06
IUPAC Name2-benzoyloxybutanedioic acid;pyrrole-2,5-dione
SMILESO=C(O)CC(OC(=O)c1ccccc1)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C11H10O6.C4H3NO2/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7;6-3-1-2-4(7)5-3/h1-5,8H,6H2,(H,12,13)(H,14,15);1-2H,(H,5,6,7)
InChIKeyIEPNIABDPZCRIB-UHFFFAOYSA-N
XLogP-0.03
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
CID 153349547
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
CID 20593255
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
CID 174447449
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
2-benzoyloxy-2-chloroacetic acid
CID 173354746
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione?
The IUPAC name of 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione (CID 68672727) is 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione.
What is the SMILES notation for 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione?
The canonical SMILES for 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione is O=C(O)CC(OC(=O)c1ccccc1)C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione?
The InChIKey is IEPNIABDPZCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6.C4H3NO2/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7;6-3-1-2-4(7)5-3/h1-5,8H,6H2,(H,12,13)(H,14,15);1-2H,(H,5,6,7).
What are the key properties of 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione?
2-benzoyloxybutanedioic acid;pyrrole-2,5-dione has a molecular weight of 335.27 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxybutanedioic acid;pyrrole-2,5-dione is sourced from PubChem (CID 68672727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).