3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile

C10H12N2O3 — CID 171900762

IUPAC3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)ccn1
InChIInChI=1S/C10H12N2O3/c1-15-9-6-7(3-5-12-9)10(14)8(13)2-4-11/h3,5-6,8,10,13-14H,2H2,1H3
InChIKeyZNGDULIZZFIQEE-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.40
Rot. Bonds4

About 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile

3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile (PubChem CID 171900762) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
PubChem CID171900762
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)ccn1
InChIInChI=1S/C10H12N2O3/c1-15-9-6-7(3-5-12-9)10(14)8(13)2-4-11/h3,5-6,8,10,13-14H,2H2,1H3
InChIKeyZNGDULIZZFIQEE-UHFFFAOYSA-N
XLogP0.40
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(2-methoxy-4-pyridinyl)propane-1,2-diol
CID 170827843
4-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901062
3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
CID 171901376
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
(1R)-1-(2-methoxy-4-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130901703
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2-methoxy-4-pentan-2-ylpyridine
CID 155069578
4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901140

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile (CID 171900762) is 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile is COc1cc(C(O)C(O)CC#N)ccn1.
What is the InChIKey of 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile?
The InChIKey is ZNGDULIZZFIQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-15-9-6-7(3-5-12-9)10(14)8(13)2-4-11/h3,5-6,8,10,13-14H,2H2,1H3.
What are the key properties of 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile?
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile has a molecular weight of 208.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile is sourced from PubChem (CID 171900762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).