4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile

C11H10N2O3 — CID 171901140

IUPAC4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2ocnc2c1
InChIInChI=1S/C11H10N2O3/c12-4-3-9(14)11(15)7-1-2-10-8(5-7)13-6-16-10/h1-2,5-6,9,11,14-15H,3H2
InChIKeyIDYVVPAZVJZSCR-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.14
Rot. Bonds3

About 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile

4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile (PubChem CID 171901140) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
PubChem CID171901140
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2ocnc2c1
InChIInChI=1S/C11H10N2O3/c12-4-3-9(14)11(15)7-1-2-10-8(5-7)13-6-16-10/h1-2,5-6,9,11,14-15H,3H2
InChIKeyIDYVVPAZVJZSCR-UHFFFAOYSA-N
XLogP1.14
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881431
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine
CID 82491901
4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900738
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
4-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901062
3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
CID 171901376
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
CID 171900762

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile (CID 171901140) is 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc2ocnc2c1.
What is the InChIKey of 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile?
The InChIKey is IDYVVPAZVJZSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-4-3-9(14)11(15)7-1-2-10-8(5-7)13-6-16-10/h1-2,5-6,9,11,14-15H,3H2.
What are the key properties of 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile?
4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile has a molecular weight of 218.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).