4-methyl-2-prop-2-ynoxybenzonitrile

C11H9NO — CID 62302638

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

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

4-methyl-2-prop-2-ynoxybenzonitrile (PubChem CID 62302638) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-methyl-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name4-methyl-2-prop-2-ynoxybenzonitrile
PubChem CID62302638
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-methyl-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(C)ccc1C#N
InChIInChI=1S/C11H9NO/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7H,6H2,2H3
InChIKeyDZAIMHQDQHSOJI-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'}

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Related Compounds

4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
4-methyl-2-prop-2-ynoxyphenol
CID 130032474
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
1-(4-methyl-2-prop-2-ynoxyphenyl)ethanol
CID 63650737
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile
CID 118414289
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
CID 174552050

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 4-methyl-2-prop-2-ynoxybenzonitrile (CID 62302638) is 4-methyl-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 4-methyl-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 4-methyl-2-prop-2-ynoxybenzonitrile is C#CCOc1cc(C)ccc1C#N.
What is the InChIKey of 4-methyl-2-prop-2-ynoxybenzonitrile?
The InChIKey is DZAIMHQDQHSOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7H,6H2,2H3.
What are the key properties of 4-methyl-2-prop-2-ynoxybenzonitrile?
4-methyl-2-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-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 62302638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).