5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde

C9H11NO4 — CID 84819763

IUPAC5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde
SMILESCc1nc(C=O)c(CO)c(CO)c1O
InChIInChI=1S/C9H11NO4/c1-5-9(14)7(3-12)6(2-11)8(4-13)10-5/h4,11-12,14H,2-3H2,1H3
InChIKeyILDVVVBDZZWJNK-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.11
Rot. Bonds3

About 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde

5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde (PubChem CID 84819763) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde
PubChem CID84819763
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde
SMILESCc1nc(C=O)c(CO)c(CO)c1O
InChIInChI=1S/C9H11NO4/c1-5-9(14)7(3-12)6(2-11)8(4-13)10-5/h4,11-12,14H,2-3H2,1H3
InChIKeyILDVVVBDZZWJNK-UHFFFAOYSA-N
XLogP-0.11
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde?
The IUPAC name of 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde (CID 84819763) is 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde is Cc1nc(C=O)c(CO)c(CO)c1O.
What is the InChIKey of 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde?
The InChIKey is ILDVVVBDZZWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-9(14)7(3-12)6(2-11)8(4-13)10-5/h4,11-12,14H,2-3H2,1H3.
What are the key properties of 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde?
5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde has a molecular weight of 197.19 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 84819763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).