3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile

C12H15NO3 — CID 117315583

IUPAC3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(CC(C)O)c1OC
InChIInChI=1S/C12H15NO3/c1-8(14)4-10-5-9(7-13)6-11(15-2)12(10)16-3/h5-6,8,14H,4H2,1-3H3
InChIKeyKMLSIZLGGMZUED-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.50
Rot. Bonds4

About 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile

3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile (PubChem CID 117315583) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile
PubChem CID117315583
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(CC(C)O)c1OC
InChIInChI=1S/C12H15NO3/c1-8(14)4-10-5-9(7-13)6-11(15-2)12(10)16-3/h5-6,8,14H,4H2,1-3H3
InChIKeyKMLSIZLGGMZUED-UHFFFAOYSA-N
XLogP1.50
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315562
1-(3-chloro-2-fluoro-4,5-dimethoxyphenyl)propan-2-ol
CID 117374936
3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315572
1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propan-2-ol
CID 117410596
5-(2-hydroxypropyl)-2,4-dimethoxyphenol
CID 117303005
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]propan-2-ol
CID 117328887
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354
4-methoxy-2-propan-2-yl-1H-indole-6-carbonitrile
CID 164812254
1-(5-chloro-3-ethyl-2-methoxyphenyl)propan-2-ol
CID 117329700
3-(hydroxymethyl)-5-iodo-4-methoxybenzonitrile
CID 131285018
5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
CID 117295608
1-(2-fluoro-3,4-dimethoxyphenyl)propan-2-ol
CID 117305462

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile?
The IUPAC name of 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile (CID 117315583) is 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile?
The canonical SMILES for 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile is COc1cc(C#N)cc(CC(C)O)c1OC.
What is the InChIKey of 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile?
The InChIKey is KMLSIZLGGMZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)4-10-5-9(7-13)6-11(15-2)12(10)16-3/h5-6,8,14H,4H2,1-3H3.
What are the key properties of 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile?
3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 117315583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).