4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile

C13H15NO4 — CID 171901698

IUPAC4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc(C2OCCO2)c1
InChIInChI=1S/C13H15NO4/c14-5-4-11(15)12(16)9-2-1-3-10(8-9)13-17-6-7-18-13/h1-3,8,11-13,15-16H,4,6-7H2
InChIKeyPNDBBVTYKZSTAT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.04
Rot. Bonds4

About 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile

4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901698) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901698
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cccc(C2OCCO2)c1
InChIInChI=1S/C13H15NO4/c14-5-4-11(15)12(16)9-2-1-3-10(8-9)13-17-6-7-18-13/h1-3,8,11-13,15-16H,4,6-7H2
InChIKeyPNDBBVTYKZSTAT-UHFFFAOYSA-N
XLogP1.04
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856655
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
[3-(1,3-dioxolan-2-yl)phenyl]-(4-methoxyphenyl)methanol
CID 54520451
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901948
2-[3-(1-phenylprop-2-enyl)phenyl]-1,3-dioxolane
CID 102141598
4-[4-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171899906
3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile
CID 171901199
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901140
4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901136

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile (CID 171901698) is 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cccc(C2OCCO2)c1.
What is the InChIKey of 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is PNDBBVTYKZSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c14-5-4-11(15)12(16)9-2-1-3-10(8-9)13-17-6-7-18-13/h1-3,8,11-13,15-16H,4,6-7H2.
What are the key properties of 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile?
4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 249.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).