3-pent-3-ynoxybenzonitrile

C12H11NO — CID 104743889

IUPAC3-pent-3-ynoxybenzonitrile
SMILESCC#CCCOc1cccc(C#N)c1
InChIInChI=1S/C12H11NO/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h5-7,9H,4,8H2,1H3
InChIKeyUZAJHQBJYGQHSX-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.35
Rot. Bonds3

About 3-pent-3-ynoxybenzonitrile

3-pent-3-ynoxybenzonitrile (PubChem CID 104743889) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-pent-3-ynoxybenzonitrile.

Molecular Properties

Compound Name3-pent-3-ynoxybenzonitrile
PubChem CID104743889
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-pent-3-ynoxybenzonitrile
SMILESCC#CCCOc1cccc(C#N)c1
InChIInChI=1S/C12H11NO/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h5-7,9H,4,8H2,1H3
InChIKeyUZAJHQBJYGQHSX-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
CID 157450705
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-(6-bromohexoxy)benzonitrile
CID 13450889
(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
CID 104805207
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813

Frequently Asked Questions

What is the IUPAC name of 3-pent-3-ynoxybenzonitrile?
The IUPAC name of 3-pent-3-ynoxybenzonitrile (CID 104743889) is 3-pent-3-ynoxybenzonitrile.
What is the SMILES notation for 3-pent-3-ynoxybenzonitrile?
The canonical SMILES for 3-pent-3-ynoxybenzonitrile is CC#CCCOc1cccc(C#N)c1.
What is the InChIKey of 3-pent-3-ynoxybenzonitrile?
The InChIKey is UZAJHQBJYGQHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h5-7,9H,4,8H2,1H3.
What are the key properties of 3-pent-3-ynoxybenzonitrile?
3-pent-3-ynoxybenzonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-3-ynoxybenzonitrile is sourced from PubChem (CID 104743889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).