N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide

C13H13N3O — CID 22610708

IUPACN'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide
SMILESCc1ccc(/C=N/N=C(\N)c2ccccc2)o1
InChIInChI=1S/C13H13N3O/c1-10-7-8-12(17-10)9-15-16-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H2,14,16)/b15-9+
InChIKeyBKFMEMKHMDITAQ-OQLLNIDSSA-N
MW227.27 g/mol
LogP2.33
Rot. Bonds3

About N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide

N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide (PubChem CID 22610708) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide
PubChem CID22610708
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide
SMILESCc1ccc(/C=N/N=C(\N)c2ccccc2)o1
InChIInChI=1S/C13H13N3O/c1-10-7-8-12(17-10)9-15-16-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H2,14,16)/b15-9+
InChIKeyBKFMEMKHMDITAQ-OQLLNIDSSA-N
XLogP2.33
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide?
The IUPAC name of N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide (CID 22610708) is N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide.
What is the SMILES notation for N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide?
The canonical SMILES for N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide is Cc1ccc(/C=N/N=C(\N)c2ccccc2)o1.
What is the InChIKey of N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide?
The InChIKey is BKFMEMKHMDITAQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-7-8-12(17-10)9-15-16-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H2,14,16)/b15-9+.
What are the key properties of N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide?
N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide has a molecular weight of 227.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenecarboximidamide is sourced from PubChem (CID 22610708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).