1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione

C14H10N2O4 — CID 100976843

IUPAC1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CCCC(N2C(=O)C=CC2=O)=C1
InChIInChI=1S/C14H10N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h2,4-8H,1,3H2
InChIKeyBKHFRWYYZFFCOR-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.40
Rot. Bonds2

About 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione

1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione (PubChem CID 100976843) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione
PubChem CID100976843
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CCCC(N2C(=O)C=CC2=O)=C1
InChIInChI=1S/C14H10N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h2,4-8H,1,3H2
InChIKeyBKHFRWYYZFFCOR-UHFFFAOYSA-N
XLogP0.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.40
H-Bond Donors ≤ 50
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 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione (CID 100976843) is 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione is O=C1C=CC(=O)N1C1=CCCC(N2C(=O)C=CC2=O)=C1.
What is the InChIKey of 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione?
The InChIKey is BKHFRWYYZFFCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h2,4-8H,1,3H2.
What are the key properties of 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione?
1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione has a molecular weight of 270.24 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 100976843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).