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

C11H13NO3 — CID 170817915

IUPAC3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
SMILESCc1cc(C#N)ccc1C(O)C(O)CO
InChIInChI=1S/C11H13NO3/c1-7-4-8(5-12)2-3-9(7)11(15)10(14)6-13/h2-4,10-11,13-15H,6H2,1H3
InChIKeyXYZVWGLISOBMRT-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.25
Rot. Bonds3

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

3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile (PubChem CID 170817915) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
PubChem CID170817915
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
SMILESCc1cc(C#N)ccc1C(O)C(O)CO
InChIInChI=1S/C11H13NO3/c1-7-4-8(5-12)2-3-9(7)11(15)10(14)6-13/h2-4,10-11,13-15H,6H2,1H3
InChIKeyXYZVWGLISOBMRT-UHFFFAOYSA-N
XLogP0.25
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834230
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
2-(4-cyano-2-methylphenyl)butanamide
CID 91162767
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile
CID 171860400
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile?
The IUPAC name of 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile (CID 170817915) is 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile is Cc1cc(C#N)ccc1C(O)C(O)CO.
What is the InChIKey of 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile?
The InChIKey is XYZVWGLISOBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-4-8(5-12)2-3-9(7)11(15)10(14)6-13/h2-4,10-11,13-15H,6H2,1H3.
What are the key properties of 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile?
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile is sourced from PubChem (CID 170817915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).