2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione

C19H12N2O10 — CID 88636362

IUPAC2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)OC(=O)c2ccccc2)c1.O=C1NC(=O)N2OC12
InChIInChI=1S/C16H10O7.C3H2N2O3/c17-13(18)10-6-7-11(14(19)20)12(8-10)16(22)23-15(21)9-4-2-1-3-5-9;6-1-2-5(8-2)3(7)4-1/h1-8H,(H,17,18)(H,19,20);2H,(H,4,6,7)
InChIKeyCYBVTODQLYRIHT-UHFFFAOYSA-N
MW428.31 g/mol
LogP0.89
Rot. Bonds4

About 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione

2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 88636362) has the molecular formula C19H12N2O10 and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
PubChem CID88636362
Molecular FormulaC19H12N2O10
Molecular Weight428.31 g/mol
Exact Mass428.05
IUPAC Name2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)OC(=O)c2ccccc2)c1.O=C1NC(=O)N2OC12
InChIInChI=1S/C16H10O7.C3H2N2O3/c17-13(18)10-6-7-11(14(19)20)12(8-10)16(22)23-15(21)9-4-2-1-3-5-9;6-1-2-5(8-2)3(7)4-1/h1-8H,(H,17,18)(H,19,20);2H,(H,4,6,7)
InChIKeyCYBVTODQLYRIHT-UHFFFAOYSA-N
XLogP0.89
TPSA179.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione (CID 88636362) is 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione is O=C(O)c1ccc(C(=O)O)c(C(=O)OC(=O)c2ccccc2)c1.O=C1NC(=O)N2OC12.
What is the InChIKey of 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CYBVTODQLYRIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7.C3H2N2O3/c17-13(18)10-6-7-11(14(19)20)12(8-10)16(22)23-15(21)9-4-2-1-3-5-9;6-1-2-5(8-2)3(7)4-1/h1-8H,(H,17,18)(H,19,20);2H,(H,4,6,7).
What are the key properties of 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 428.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxycarbonylterephthalic acid;6-oxa-1,3-diazabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 88636362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).