4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile

C10H10N2O3 — CID 171900738

IUPAC4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(C=O)nc1
InChIInChI=1S/C10H10N2O3/c11-4-3-9(14)10(15)7-1-2-8(6-13)12-5-7/h1-2,5-6,9-10,14-15H,3H2
InChIKeyJMQMVBAUIPSSGN-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.20
Rot. Bonds4

About 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile

4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900738) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
PubChem CID171900738
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(C=O)nc1
InChIInChI=1S/C10H10N2O3/c11-4-3-9(14)10(15)7-1-2-8(6-13)12-5-7/h1-2,5-6,9-10,14-15H,3H2
InChIKeyJMQMVBAUIPSSGN-UHFFFAOYSA-N
XLogP0.20
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile (CID 171900738) is 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(C=O)nc1.
What is the InChIKey of 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The InChIKey is JMQMVBAUIPSSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c11-4-3-9(14)10(15)7-1-2-8(6-13)12-5-7/h1-2,5-6,9-10,14-15H,3H2.
What are the key properties of 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile?
4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile has a molecular weight of 206.20 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).