3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile

C12H15NO3 — CID 117315562

IUPAC3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)CO)c1OC
InChIInChI=1S/C12H15NO3/c1-8(7-14)10-4-9(6-13)5-11(15-2)12(10)16-3/h4-5,8,14H,7H2,1-3H3
InChIKeyAYUJSJYJENQBQK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.67
Rot. Bonds4

About 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile

3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile (PubChem CID 117315562) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
PubChem CID117315562
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)CO)c1OC
InChIInChI=1S/C12H15NO3/c1-8(7-14)10-4-9(6-13)5-11(15-2)12(10)16-3/h4-5,8,14H,7H2,1-3H3
InChIKeyAYUJSJYJENQBQK-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2,3-dimethoxyphenyl)propan-1-ol
CID 117439719
2-(5-tert-butyl-2,3-dimethoxyphenyl)propan-1-ol
CID 117384454
2-[2,3-dimethoxy-5-(methoxymethyl)phenyl]propan-1-ol
CID 117353542
3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile
CID 117315583
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315572
4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
CID 117295775
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
6-(1-hydroxypropan-2-yl)-2,3-dimethoxyphenol
CID 117303009
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
The IUPAC name of 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile (CID 117315562) is 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
The canonical SMILES for 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile is COc1cc(C#N)cc(C(C)CO)c1OC.
What is the InChIKey of 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
The InChIKey is AYUJSJYJENQBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(7-14)10-4-9(6-13)5-11(15-2)12(10)16-3/h4-5,8,14H,7H2,1-3H3.
What are the key properties of 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 117315562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).