(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde

C7H9NO3 — CID 129020941

IUPAC(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde
SMILESCO[C@@]1(O)C=C(C=O)C=CN1
InChIInChI=1S/C7H9NO3/c1-11-7(10)4-6(5-9)2-3-8-7/h2-5,8,10H,1H3/t7-/m0/s1
InChIKeyKFDVZXNPFWJKPA-ZETCQYMHSA-N
MW155.15 g/mol
LogP-0.48
Rot. Bonds2

About (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde

(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde (PubChem CID 129020941) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde
PubChem CID129020941
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde
SMILESCO[C@@]1(O)C=C(C=O)C=CN1
InChIInChI=1S/C7H9NO3/c1-11-7(10)4-6(5-9)2-3-8-7/h2-5,8,10H,1H3/t7-/m0/s1
InChIKeyKFDVZXNPFWJKPA-ZETCQYMHSA-N
XLogP-0.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde?
The IUPAC name of (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde (CID 129020941) is (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde?
The canonical SMILES for (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde is CO[C@@]1(O)C=C(C=O)C=CN1.
What is the InChIKey of (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde?
The InChIKey is KFDVZXNPFWJKPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H9NO3/c1-11-7(10)4-6(5-9)2-3-8-7/h2-5,8,10H,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde?
(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde has a molecular weight of 155.15 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 129020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).