diethyl benzene-1,3-dicarboximidate

C12H16N2O2 — CID 3498159

IUPACdiethyl benzene-1,3-dicarboximidate
SMILES[H]/N=C(\OCC)c1cccc(/C(=N/[H])OCC)c1
InChIInChI=1S/C12H16N2O2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8,13-14H,3-4H2,1-2H3/b13-11-,14-12-
InChIKeyFLGTVHWCKQKIRV-XSYHWHKQSA-N
MW220.27 g/mol
LogP2.41
Rot. Bonds4

About diethyl benzene-1,3-dicarboximidate

diethyl benzene-1,3-dicarboximidate (PubChem CID 3498159) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is diethyl benzene-1,3-dicarboximidate.

Molecular Properties

Compound Namediethyl benzene-1,3-dicarboximidate
PubChem CID3498159
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namediethyl benzene-1,3-dicarboximidate
SMILES[H]/N=C(\OCC)c1cccc(/C(=N/[H])OCC)c1
InChIInChI=1S/C12H16N2O2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8,13-14H,3-4H2,1-2H3/b13-11-,14-12-
InChIKeyFLGTVHWCKQKIRV-XSYHWHKQSA-N
XLogP2.41
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 diethyl benzene-1,3-dicarboximidate?
The IUPAC name of diethyl benzene-1,3-dicarboximidate (CID 3498159) is diethyl benzene-1,3-dicarboximidate.
What is the SMILES notation for diethyl benzene-1,3-dicarboximidate?
The canonical SMILES for diethyl benzene-1,3-dicarboximidate is [H]/N=C(\OCC)c1cccc(/C(=N/[H])OCC)c1.
What is the InChIKey of diethyl benzene-1,3-dicarboximidate?
The InChIKey is FLGTVHWCKQKIRV-XSYHWHKQSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8,13-14H,3-4H2,1-2H3/b13-11-,14-12-.
What are the key properties of diethyl benzene-1,3-dicarboximidate?
diethyl benzene-1,3-dicarboximidate has a molecular weight of 220.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,3-dicarboximidate is sourced from PubChem (CID 3498159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).