[(E)-furan-2-ylmethylideneamino] benzoate

C12H9NO3 — CID 11564757

IUPAC[(E)-furan-2-ylmethylideneamino] benzoate
SMILESO=C(O/N=C/c1ccco1)c1ccccc1
InChIInChI=1S/C12H9NO3/c14-12(10-5-2-1-3-6-10)16-13-9-11-7-4-8-15-11/h1-9H/b13-9+
InChIKeyIPSQPHJQYANXBN-UKTHLTGXSA-N
MW215.21 g/mol
LogP2.47
Rot. Bonds3

About [(E)-furan-2-ylmethylideneamino] benzoate

[(E)-furan-2-ylmethylideneamino] benzoate (PubChem CID 11564757) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is [(E)-furan-2-ylmethylideneamino] benzoate.

Molecular Properties

Compound Name[(E)-furan-2-ylmethylideneamino] benzoate
PubChem CID11564757
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name[(E)-furan-2-ylmethylideneamino] benzoate
SMILESO=C(O/N=C/c1ccco1)c1ccccc1
InChIInChI=1S/C12H9NO3/c14-12(10-5-2-1-3-6-10)16-13-9-11-7-4-8-15-11/h1-9H/b13-9+
InChIKeyIPSQPHJQYANXBN-UKTHLTGXSA-N
XLogP2.47
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [(E)-furan-2-ylmethylideneamino] benzoate?
The IUPAC name of [(E)-furan-2-ylmethylideneamino] benzoate (CID 11564757) is [(E)-furan-2-ylmethylideneamino] benzoate.
What is the SMILES notation for [(E)-furan-2-ylmethylideneamino] benzoate?
The canonical SMILES for [(E)-furan-2-ylmethylideneamino] benzoate is O=C(O/N=C/c1ccco1)c1ccccc1.
What is the InChIKey of [(E)-furan-2-ylmethylideneamino] benzoate?
The InChIKey is IPSQPHJQYANXBN-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H9NO3/c14-12(10-5-2-1-3-6-10)16-13-9-11-7-4-8-15-11/h1-9H/b13-9+.
What are the key properties of [(E)-furan-2-ylmethylideneamino] benzoate?
[(E)-furan-2-ylmethylideneamino] benzoate has a molecular weight of 215.21 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-furan-2-ylmethylideneamino] benzoate is sourced from PubChem (CID 11564757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).