2,4-dimethoxy-5-propan-2-ylbenzonitrile

C12H15NO2 — CID 117293477

IUPAC2,4-dimethoxy-5-propan-2-ylbenzonitrile
SMILESCOc1cc(OC)c(C(C)C)cc1C#N
InChIInChI=1S/C12H15NO2/c1-8(2)10-5-9(7-13)11(14-3)6-12(10)15-4/h5-6,8H,1-4H3
InChIKeyHRXOCORSVOGWCG-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.70
Rot. Bonds3

About 2,4-dimethoxy-5-propan-2-ylbenzonitrile

2,4-dimethoxy-5-propan-2-ylbenzonitrile (PubChem CID 117293477) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2,4-dimethoxy-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2,4-dimethoxy-5-propan-2-ylbenzonitrile
PubChem CID117293477
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2,4-dimethoxy-5-propan-2-ylbenzonitrile
SMILESCOc1cc(OC)c(C(C)C)cc1C#N
InChIInChI=1S/C12H15NO2/c1-8(2)10-5-9(7-13)11(14-3)6-12(10)15-4/h5-6,8H,1-4H3
InChIKeyHRXOCORSVOGWCG-UHFFFAOYSA-N
XLogP2.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethoxy-5-propan-2-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile
CID 117298364
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
CID 117295775
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
4-cyano-3-methoxybenzoyl chloride
CID 45081742
1-fluoro-5-methoxy-2,4-di(propan-2-yl)benzene
CID 59409851
[4-methoxy-2,5-di(propan-2-yl)phenyl]phosphane
CID 167009841
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-propan-2-ylbenzonitrile?
The IUPAC name of 2,4-dimethoxy-5-propan-2-ylbenzonitrile (CID 117293477) is 2,4-dimethoxy-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 2,4-dimethoxy-5-propan-2-ylbenzonitrile?
The canonical SMILES for 2,4-dimethoxy-5-propan-2-ylbenzonitrile is COc1cc(OC)c(C(C)C)cc1C#N.
What is the InChIKey of 2,4-dimethoxy-5-propan-2-ylbenzonitrile?
The InChIKey is HRXOCORSVOGWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(2)10-5-9(7-13)11(14-3)6-12(10)15-4/h5-6,8H,1-4H3.
What are the key properties of 2,4-dimethoxy-5-propan-2-ylbenzonitrile?
2,4-dimethoxy-5-propan-2-ylbenzonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 117293477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).