3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

C15H15NO5 — CID 159157322

IUPAC3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O.O=Cc1cccc(O)c1
InChIInChI=1S/C8H9NO3.C7H6O2/c1-5-8(12)7(4-11)6(3-10)2-9-5;8-5-6-2-1-3-7(9)4-6/h2,4,10,12H,3H2,1H3;1-5,9H
InChIKeyKKBBCNVTSUPANT-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.61
Rot. Bonds3

About 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (PubChem CID 159157322) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
PubChem CID159157322
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O.O=Cc1cccc(O)c1
InChIInChI=1S/C8H9NO3.C7H6O2/c1-5-8(12)7(4-11)6(3-10)2-9-5;8-5-6-2-1-3-7(9)4-6/h2,4,10,12H,3H2,1H3;1-5,9H
InChIKeyKKBBCNVTSUPANT-UHFFFAOYSA-N
XLogP1.61
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
CID 6453762
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 18698996
5-(hydroxymethyl)-3-methoxy-2-methylpyridine-4-carbaldehyde
CID 23422601
5-(hydroxymethyl)-4-(3-hydroxyprop-1-enyl)-2-methylpyridin-3-ol
CID 169454499
3-hydroxy-5-(hydroxymethyl)-2-propylpyridine-4-carbaldehyde
CID 150764325
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652
[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
CID 11769724
4-[(2,3-dimethylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 5149631
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
CID 22149642

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The IUPAC name of 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (CID 159157322) is 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.
What is the SMILES notation for 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The canonical SMILES for 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is Cc1ncc(CO)c(C=O)c1O.O=Cc1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The InChIKey is KKBBCNVTSUPANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C7H6O2/c1-5-8(12)7(4-11)6(3-10)2-9-5;8-5-6-2-1-3-7(9)4-6/h2,4,10,12H,3H2,1H3;1-5,9H.
What are the key properties of 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde has a molecular weight of 289.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 159157322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).