methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate

C12H10N2O3 — CID 70612694

IUPACmethyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H10N2O3/c1-17-12(13)8-2-4-9(5-3-8)14-10(15)6-7-11(14)16/h2-7,13H,1H3/b13-12-
InChIKeyCJGWTPYCGNNMAZ-SEYXRHQNSA-N
MW230.22 g/mol
LogP1.09
Rot. Bonds2

About methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate

methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate (PubChem CID 70612694) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate
PubChem CID70612694
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Namemethyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H10N2O3/c1-17-12(13)8-2-4-9(5-3-8)14-10(15)6-7-11(14)16/h2-7,13H,1H3/b13-12-
InChIKeyCJGWTPYCGNNMAZ-SEYXRHQNSA-N
XLogP1.09
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate?
The IUPAC name of methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate (CID 70612694) is methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate.
What is the SMILES notation for methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate?
The canonical SMILES for methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate is [H]/N=C(\OC)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate?
The InChIKey is CJGWTPYCGNNMAZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-12(13)8-2-4-9(5-3-8)14-10(15)6-7-11(14)16/h2-7,13H,1H3/b13-12-.
What are the key properties of methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate?
methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate has a molecular weight of 230.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate is sourced from PubChem (CID 70612694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).