(5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate

C17H14N2O2 — CID 10564534

IUPAC(5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate
SMILESO=C1CCC(O/C(=N/c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C17H14N2O2/c20-15-11-12-16(19-15)21-17(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17+
InChIKeyAYKLGOGOCKGICT-ISLYRVAYSA-N
MW278.31 g/mol
LogP3.50
Rot. Bonds2

About (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate

(5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate (PubChem CID 10564534) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate.

Molecular Properties

Compound Name(5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate
PubChem CID10564534
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate
SMILESO=C1CCC(O/C(=N/c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C17H14N2O2/c20-15-11-12-16(19-15)21-17(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17+
InChIKeyAYKLGOGOCKGICT-ISLYRVAYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate?
The IUPAC name of (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate (CID 10564534) is (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate.
What is the SMILES notation for (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate?
The canonical SMILES for (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate is O=C1CCC(O/C(=N/c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate?
The InChIKey is AYKLGOGOCKGICT-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-15-11-12-16(19-15)21-17(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17+.
What are the key properties of (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate?
(5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate has a molecular weight of 278.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-3,4-dihydropyrrol-2-yl) N-phenylbenzenecarboximidate is sourced from PubChem (CID 10564534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).