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

C12H15NO3 — CID 117315572

IUPAC3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)(C)O)c1OC
InChIInChI=1S/C12H15NO3/c1-12(2,14)9-5-8(7-13)6-10(15-3)11(9)16-4/h5-6,14H,1-4H3
InChIKeyPMPPAPVMNRLCKK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.80
Rot. Bonds3

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

3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile (PubChem CID 117315572) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
PubChem CID117315572
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)(C)O)c1OC
InChIInChI=1S/C12H15NO3/c1-12(2,14)9-5-8(7-13)6-10(15-3)11(9)16-4/h5-6,14H,1-4H3
InChIKeyPMPPAPVMNRLCKK-UHFFFAOYSA-N
XLogP1.80
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dimethoxy-5-(methoxymethyl)phenyl]propan-2-ol
CID 117353559
2-[5-(difluoromethyl)-2,3-dimethoxyphenyl]propan-2-ol
CID 84705649
3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315562
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile
CID 117315583
2-(2,3,5,6-tetramethoxyphenyl)propan-2-ol
CID 165348100
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
CID 117404583
2-(3-chloro-2-fluoro-4,5-dimethoxyphenyl)propan-2-ol
CID 84706691
2-[2,5-bis(2-hydroxypropan-2-yl)-4-methoxyphenyl]propan-2-ol
CID 59095315
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-ol
CID 117379543

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile (CID 117315572) is 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile is COc1cc(C#N)cc(C(C)(C)O)c1OC.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
The InChIKey is PMPPAPVMNRLCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,14)9-5-8(7-13)6-10(15-3)11(9)16-4/h5-6,14H,1-4H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile?
3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 117315572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).