3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile

C12H12N2O3 — CID 171901456

IUPAC3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CC#N
InChIInChI=1S/C12H12N2O3/c1-17-11-3-2-8(7-14)6-9(11)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4H2,1H3
InChIKeyJDXVDFIMEBPVQI-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.87
Rot. Bonds4

About 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile

3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile (PubChem CID 171901456) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
PubChem CID171901456
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CC#N
InChIInChI=1S/C12H12N2O3/c1-17-11-3-2-8(7-14)6-9(11)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4H2,1H3
InChIKeyJDXVDFIMEBPVQI-UHFFFAOYSA-N
XLogP0.87
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile (CID 171901456) is 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1C(O)C(O)CC#N.
What is the InChIKey of 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile?
The InChIKey is JDXVDFIMEBPVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-11-3-2-8(7-14)6-9(11)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4H2,1H3.
What are the key properties of 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile?
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile has a molecular weight of 232.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile is sourced from PubChem (CID 171901456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).