5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde

C9H12N2O3 — CID 134183472

IUPAC5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1cc(CNCCO)c[nH]c1=O
InChIInChI=1S/C9H12N2O3/c12-2-1-10-4-7-3-8(6-13)9(14)11-5-7/h3,5-6,10,12H,1-2,4H2,(H,11,14)
InChIKeyVFJQUYQWLBVURZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.73
Rot. Bonds5

About 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde

5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 134183472) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID134183472
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1cc(CNCCO)c[nH]c1=O
InChIInChI=1S/C9H12N2O3/c12-2-1-10-4-7-3-8(6-13)9(14)11-5-7/h3,5-6,10,12H,1-2,4H2,(H,11,14)
InChIKeyVFJQUYQWLBVURZ-UHFFFAOYSA-N
XLogP-0.73
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde (CID 134183472) is 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde is O=Cc1cc(CNCCO)c[nH]c1=O.
What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is VFJQUYQWLBVURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-2-1-10-4-7-3-8(6-13)9(14)11-5-7/h3,5-6,10,12H,1-2,4H2,(H,11,14).
What are the key properties of 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 196.21 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyethylamino)methyl]-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 134183472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).