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

C11H13NO4 — CID 170818330

IUPAC4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CO
InChIInChI=1S/C11H13NO4/c1-16-10-3-2-7(5-12)4-8(10)11(15)9(14)6-13/h2-4,9,11,13-15H,6H2,1H3
InChIKeyUJFMVGBWEVMVNC-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.05
Rot. Bonds4

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

4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile (PubChem CID 170818330) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
PubChem CID170818330
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CO
InChIInChI=1S/C11H13NO4/c1-16-10-3-2-7(5-12)4-8(10)11(15)9(14)6-13/h2-4,9,11,13-15H,6H2,1H3
InChIKeyUJFMVGBWEVMVNC-UHFFFAOYSA-N
XLogP-0.05
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915
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
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315562

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile?
The IUPAC name of 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile (CID 170818330) is 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile.
What is the SMILES notation for 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile?
The canonical SMILES for 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile is COc1ccc(C#N)cc1C(O)C(O)CO.
What is the InChIKey of 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile?
The InChIKey is UJFMVGBWEVMVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-10-3-2-7(5-12)4-8(10)11(15)9(14)6-13/h2-4,9,11,13-15H,6H2,1H3.
What are the key properties of 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile?
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile has a molecular weight of 223.23 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile is sourced from PubChem (CID 170818330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).