ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate

C17H18N4O6 — CID 171716445

IUPACethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])oc(C)c1/C(C)=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C17H18N4O6/c1-4-26-16(22)14-13(11(3)27-15(14)21(24)25)10(2)19-20-17(23)18-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,18,20,23)/b19-10+
InChIKeyNUKYOPQGQIKBDR-VXLYETTFSA-N
MW374.35 g/mol
LogP3.22
Rot. Bonds6

About ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate

ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate (PubChem CID 171716445) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate
PubChem CID171716445
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Nameethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])oc(C)c1/C(C)=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C17H18N4O6/c1-4-26-16(22)14-13(11(3)27-15(14)21(24)25)10(2)19-20-17(23)18-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,18,20,23)/b19-10+
InChIKeyNUKYOPQGQIKBDR-VXLYETTFSA-N
XLogP3.22
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate (CID 171716445) is ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate is CCOC(=O)c1c([N+](=O)[O-])oc(C)c1/C(C)=N/NC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate?
The InChIKey is NUKYOPQGQIKBDR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-4-26-16(22)14-13(11(3)27-15(14)21(24)25)10(2)19-20-17(23)18-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,18,20,23)/b19-10+.
What are the key properties of ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate?
ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-2-nitrofuran-3-carboxylate is sourced from PubChem (CID 171716445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).