1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone

C13H11NO3 — CID 50884928

IUPAC1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIInChI=1S/C13H11NO3/c1-9(15)10-2-4-11(5-3-10)13-7-6-12(17-13)8-14-16/h2-8,16H,1H3/b14-8+
InChIKeyYREOEWIQEUQVTL-RIYZIHGNSA-N
MW229.23 g/mol
LogP2.96
Rot. Bonds3

About 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone

1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone (PubChem CID 50884928) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
PubChem CID50884928
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIInChI=1S/C13H11NO3/c1-9(15)10-2-4-11(5-3-10)13-7-6-12(17-13)8-14-16/h2-8,16H,1H3/b14-8+
InChIKeyYREOEWIQEUQVTL-RIYZIHGNSA-N
XLogP2.96
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzamide
CID 50885343
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
(NE)-N-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 19869736
1-[4-[5-[(5-chloro-2-hydroxyphenyl)iminomethyl]furan-2-yl]phenyl]ethanone
CID 50884941
1-[4-(5-methylfuran-2-yl)phenyl]ethanone
CID 5167325
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
1-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4650776
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 2951942
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 6115254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone (CID 50884928) is 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1.
What is the InChIKey of 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone?
The InChIKey is YREOEWIQEUQVTL-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11NO3/c1-9(15)10-2-4-11(5-3-10)13-7-6-12(17-13)8-14-16/h2-8,16H,1H3/b14-8+.
What are the key properties of 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone?
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone has a molecular weight of 229.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone is sourced from PubChem (CID 50884928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).