4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile

C12H15NO4 — CID 171872790

IUPAC4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CCO
InChIInChI=1S/C12H15NO4/c1-17-11-3-2-8(7-13)6-9(11)12(16)10(15)4-5-14/h2-3,6,10,12,14-16H,4-5H2,1H3
InChIKeyLURQXNAQLLSFMV-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.34
Rot. Bonds5

About 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile

4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile (PubChem CID 171872790) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
PubChem CID171872790
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CCO
InChIInChI=1S/C12H15NO4/c1-17-11-3-2-8(7-13)6-9(11)12(16)10(15)4-5-14/h2-3,6,10,12,14-16H,4-5H2,1H3
InChIKeyLURQXNAQLLSFMV-UHFFFAOYSA-N
XLogP0.34
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
methyl 2-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile?
The IUPAC name of 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile (CID 171872790) is 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile.
What is the SMILES notation for 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile?
The canonical SMILES for 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile is COc1ccc(C#N)cc1C(O)C(O)CCO.
What is the InChIKey of 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile?
The InChIKey is LURQXNAQLLSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-11-3-2-8(7-13)6-9(11)12(16)10(15)4-5-14/h2-3,6,10,12,14-16H,4-5H2,1H3.
What are the key properties of 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile?
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile has a molecular weight of 237.25 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile is sourced from PubChem (CID 171872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).