2-prop-2-ynoxybenzonitrile

C10H7NO — CID 11040948

IUPAC2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1ccccc1C#N
InChIInChI=1S/C10H7NO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6H,7H2
InChIKeyNUSJHOMNCFIHFI-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.57
Rot. Bonds2

About 2-prop-2-ynoxybenzonitrile

2-prop-2-ynoxybenzonitrile (PubChem CID 11040948) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name2-prop-2-ynoxybenzonitrile
PubChem CID11040948
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1ccccc1C#N
InChIInChI=1S/C10H7NO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6H,7H2
InChIKeyNUSJHOMNCFIHFI-UHFFFAOYSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.57
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

2-(cyanomethoxy)benzonitrile
CID 4156437
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
4-methyl-2-prop-2-ynoxybenzonitrile
CID 62302638
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
(2-cyanophenyl) hypoiodite
CID 154315791
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(3-chloropropoxy)benzonitrile
CID 14407183
1-prop-2-ynoxy-2-[6-(2-prop-2-ynoxyphenoxy)hexa-2,4-diynoxy]benzene
CID 11089987
2-(2-cyanophenoxy)benzonitrile
CID 13435570

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynoxybenzonitrile?
The IUPAC name of 2-prop-2-ynoxybenzonitrile (CID 11040948) is 2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 2-prop-2-ynoxybenzonitrile is C#CCOc1ccccc1C#N.
What is the InChIKey of 2-prop-2-ynoxybenzonitrile?
The InChIKey is NUSJHOMNCFIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6H,7H2.
What are the key properties of 2-prop-2-ynoxybenzonitrile?
2-prop-2-ynoxybenzonitrile has a molecular weight of 157.17 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 11040948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).