3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile

C9H10N2O3 — CID 171900474

IUPAC3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile
SMILESN#CCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C9H10N2O3/c10-3-1-8(13)9(14)6-5-11-4-2-7(6)12/h2,4-5,8-9,13-14H,1H2,(H,11,12)
InChIKeyDUTKVFZQRIUBMJ-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.32
Rot. Bonds3

About 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile

3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile (PubChem CID 171900474) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile
PubChem CID171900474
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile
SMILESN#CCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C9H10N2O3/c10-3-1-8(13)9(14)6-5-11-4-2-7(6)12/h2,4-5,8-9,13-14H,1H2,(H,11,12)
InChIKeyDUTKVFZQRIUBMJ-UHFFFAOYSA-N
XLogP-0.32
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile (CID 171900474) is 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile is N#CCC(O)C(O)c1c[nH]ccc1=O.
What is the InChIKey of 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile?
The InChIKey is DUTKVFZQRIUBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-3-1-8(13)9(14)6-5-11-4-2-7(6)12/h2,4-5,8-9,13-14H,1H2,(H,11,12).
What are the key properties of 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile?
3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile has a molecular weight of 194.19 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butanenitrile is sourced from PubChem (CID 171900474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).