3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal

C11H13NO3 — CID 45093038

IUPAC3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal
SMILESO=CC/C=N/CCc1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO3/c13-7-1-5-12-6-4-9-2-3-10(14)11(15)8-9/h2-3,5,7-8,14-15H,1,4,6H2/b12-5+
InChIKeyFZPSVRYJDPYKHK-LFYBBSHMSA-N
MW207.23 g/mol
LogP1.30
Rot. Bonds5

About 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal

3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal (PubChem CID 45093038) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal
PubChem CID45093038
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal
SMILESO=CC/C=N/CCc1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO3/c13-7-1-5-12-6-4-9-2-3-10(14)11(15)8-9/h2-3,5,7-8,14-15H,1,4,6H2/b12-5+
InChIKeyFZPSVRYJDPYKHK-LFYBBSHMSA-N
XLogP1.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol
CID 122222745
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
CID 174886468
(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 162961893
(2S,4Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 135931212
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
4-(nitrosomethyl)benzene-1,2-diol
CID 54043215
4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal
CID 174940441
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal (CID 45093038) is 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal is O=CC/C=N/CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal?
The InChIKey is FZPSVRYJDPYKHK-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H13NO3/c13-7-1-5-12-6-4-9-2-3-10(14)11(15)8-9/h2-3,5,7-8,14-15H,1,4,6H2/b12-5+.
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal?
3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal has a molecular weight of 207.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal is sourced from PubChem (CID 45093038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).