[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate

C12H11NO3 — CID 53467236

IUPAC[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1cc2ccccc2o1
InChIInChI=1S/C12H11NO3/c1-8(13-16-9(2)14)12-7-10-5-3-4-6-11(10)15-12/h3-7H,1-2H3/b13-8+
InChIKeyOVVSUKPLGZGWHL-MDWZMJQESA-N
MW217.22 g/mol
LogP2.72
Rot. Bonds2

About [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate

[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate (PubChem CID 53467236) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
PubChem CID53467236
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1cc2ccccc2o1
InChIInChI=1S/C12H11NO3/c1-8(13-16-9(2)14)12-7-10-5-3-4-6-11(10)15-12/h3-7H,1-2H3/b13-8+
InChIKeyOVVSUKPLGZGWHL-MDWZMJQESA-N
XLogP2.72
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.72
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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Related Compounds

1-(1-benzofuran-2-yl)-N-[[4-[[1-(1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]methoxy]ethanimine
CID 3593438
1-(1-benzofuran-2-yl)ethanone
CID 15435
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
CID 5136485
[[[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-chloromethylidene]amino] acetate
CID 134461037
N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-N-methylmethanamine
CID 59951457
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-N-benzyl-N-(2-phenylethyl)acetamide
CID 3930338
1-benzofuran-2-carboxamide;hydrate;dihydrochloride
CID 144595737
(E)-1-(1-benzofuran-2-yl)-N-[(2,6-difluorophenyl)methoxy]ethanimine
CID 139086407
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-N-(2,3,4-trifluorophenyl)acetamide
CID 4008216
[1-benzofuran-2-yl(methoxy)methylidene]chromium
CID 134878936
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
N-[1-(1-benzofuran-2-yl)ethylideneamino]-4-fluorobenzamide
CID 3509518

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate?
The IUPAC name of [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate (CID 53467236) is [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate?
The canonical SMILES for [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate is CC(=O)O/N=C(\C)c1cc2ccccc2o1.
What is the InChIKey of [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate?
The InChIKey is OVVSUKPLGZGWHL-MDWZMJQESA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(13-16-9(2)14)12-7-10-5-3-4-6-11(10)15-12/h3-7H,1-2H3/b13-8+.
What are the key properties of [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate?
[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate has a molecular weight of 217.22 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate is sourced from PubChem (CID 53467236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).