3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde

C13H17NO5 — CID 136669412

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(/C=N/C(CO)(CO)CO)c1
InChIInChI=1S/C13H17NO5/c1-9-2-10(12(19)11(3-9)5-15)4-14-13(6-16,7-17)8-18/h2-5,16-19H,6-8H2,1H3/b14-4+
InChIKeyAEOQUAOSSODNTE-LNKIKWGQSA-N
MW267.28 g/mol
LogP-0.35
Rot. Bonds6

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde (PubChem CID 136669412) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
PubChem CID136669412
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(/C=N/C(CO)(CO)CO)c1
InChIInChI=1S/C13H17NO5/c1-9-2-10(12(19)11(3-9)5-15)4-14-13(6-16,7-17)8-18/h2-5,16-19H,6-8H2,1H3/b14-4+
InChIKeyAEOQUAOSSODNTE-LNKIKWGQSA-N
XLogP-0.35
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde (CID 136669412) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde is Cc1cc(C=O)c(O)c(/C=N/C(CO)(CO)CO)c1.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde?
The InChIKey is AEOQUAOSSODNTE-LNKIKWGQSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9-2-10(12(19)11(3-9)5-15)4-14-13(6-16,7-17)8-18/h2-5,16-19H,6-8H2,1H3/b14-4+.
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde has a molecular weight of 267.28 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 136669412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).