5-bromo-2-prop-2-ynoxybenzonitrile

C10H6BrNO — CID 83145923

IUPAC5-bromo-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1ccc(Br)cc1C#N
InChIInChI=1S/C10H6BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6H,5H2
InChIKeyWREGFZNLAIIWSZ-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.33
Rot. Bonds2

About 5-bromo-2-prop-2-ynoxybenzonitrile

5-bromo-2-prop-2-ynoxybenzonitrile (PubChem CID 83145923) has the molecular formula C10H6BrNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 5-bromo-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-prop-2-ynoxybenzonitrile
PubChem CID83145923
Molecular FormulaC10H6BrNO
Molecular Weight236.07 g/mol
Exact Mass234.96
IUPAC Name5-bromo-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1ccc(Br)cc1C#N
InChIInChI=1S/C10H6BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6H,5H2
InChIKeyWREGFZNLAIIWSZ-UHFFFAOYSA-N
XLogP2.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.33
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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 5-bromo-2-prop-2-ynoxybenzonitrile (CID 83145923) is 5-bromo-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 5-bromo-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 5-bromo-2-prop-2-ynoxybenzonitrile is C#CCOc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-prop-2-ynoxybenzonitrile?
The InChIKey is WREGFZNLAIIWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6H,5H2.
What are the key properties of 5-bromo-2-prop-2-ynoxybenzonitrile?
5-bromo-2-prop-2-ynoxybenzonitrile has a molecular weight of 236.07 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 83145923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).