4-methyl-3-prop-2-ynoxybenzonitrile

C11H9NO — CID 104841829

IUPAC4-methyl-3-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(C#N)ccc1C
InChIInChI=1S/C11H9NO/c1-3-6-13-11-7-10(8-12)5-4-9(11)2/h1,4-5,7H,6H2,2H3
InChIKeyGFLLOKYKAQTGDG-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.88
Rot. Bonds2

About 4-methyl-3-prop-2-ynoxybenzonitrile

4-methyl-3-prop-2-ynoxybenzonitrile (PubChem CID 104841829) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-methyl-3-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name4-methyl-3-prop-2-ynoxybenzonitrile
PubChem CID104841829
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-methyl-3-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(C#N)ccc1C
InChIInChI=1S/C11H9NO/c1-3-6-13-11-7-10(8-12)5-4-9(11)2/h1,4-5,7H,6H2,2H3
InChIKeyGFLLOKYKAQTGDG-UHFFFAOYSA-N
XLogP1.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-methyl-3-prop-2-ynoxybenzonitrile 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

4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
CID 59749252
CID 59749252
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile
CID 107659675
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
4-methyl-2-prop-2-ynoxybenzonitrile
CID 62302638
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-2-ynoxybenzonitrile?
The IUPAC name of 4-methyl-3-prop-2-ynoxybenzonitrile (CID 104841829) is 4-methyl-3-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 4-methyl-3-prop-2-ynoxybenzonitrile?
The canonical SMILES for 4-methyl-3-prop-2-ynoxybenzonitrile is C#CCOc1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-prop-2-ynoxybenzonitrile?
The InChIKey is GFLLOKYKAQTGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-3-6-13-11-7-10(8-12)5-4-9(11)2/h1,4-5,7H,6H2,2H3.
What are the key properties of 4-methyl-3-prop-2-ynoxybenzonitrile?
4-methyl-3-prop-2-ynoxybenzonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 104841829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).