4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one

C12H12N2O2 — CID 177432730

IUPAC4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one
SMILESC/C(=N\Nc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C12H12N2O2/c1-9(11-7-8-16-12(11)15)13-14-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3/b13-9+
InChIKeyXYXIMGFJCGEWRH-UKTHLTGXSA-N
MW216.24 g/mol
LogP1.96
Rot. Bonds3

About 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one

4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one (PubChem CID 177432730) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one
PubChem CID177432730
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one
SMILESC/C(=N\Nc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C12H12N2O2/c1-9(11-7-8-16-12(11)15)13-14-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3/b13-9+
InChIKeyXYXIMGFJCGEWRH-UKTHLTGXSA-N
XLogP1.96
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one?
The IUPAC name of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one (CID 177432730) is 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one?
The canonical SMILES for 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one is C/C(=N\Nc1ccccc1)C1=CCOC1=O.
What is the InChIKey of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one?
The InChIKey is XYXIMGFJCGEWRH-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(11-7-8-16-12(11)15)13-14-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3/b13-9+.
What are the key properties of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one?
4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one is sourced from PubChem (CID 177432730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).