5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile

C11H8BrNO — CID 100584969

IUPAC5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1c(C)cc(Br)cc1C#N
InChIInChI=1S/C11H8BrNO/c1-3-4-14-11-8(2)5-10(12)6-9(11)7-13/h1,5-6H,4H2,2H3
InChIKeyGBYPWULVZWBOBQ-UHFFFAOYSA-N
MW250.09 g/mol
LogP2.64
Rot. Bonds2

About 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile

5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile (PubChem CID 100584969) has the molecular formula C11H8BrNO and a molecular weight of 250.09 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
PubChem CID100584969
Molecular FormulaC11H8BrNO
Molecular Weight250.09 g/mol
Exact Mass248.98
IUPAC Name5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1c(C)cc(Br)cc1C#N
InChIInChI=1S/C11H8BrNO/c1-3-4-14-11-8(2)5-10(12)6-9(11)7-13/h1,5-6H,4H2,2H3
InChIKeyGBYPWULVZWBOBQ-UHFFFAOYSA-N
XLogP2.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 52.64
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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4-Bromo-2,6-dimethylanisole
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3-Bromo-2-methoxybenzonitrile
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2-(4-Bromo-2,6-dimethylphenoxy)ethan-1-amine hydrochloride
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5-Bromo-2-ethoxybenzonitrile
CID 1228878
2-(4-Bromo-2,6-dimethyl-phenoxy)-ethylamine
CID 1732907
5-Bromo-2-propoxybenzonitrile
CID 19617739
5-Bromo-2-methoxybenzonitrile
CID 4418560
Cambridge id 7321554
CID 2182044
Ethyl (4-bromo-2-cyanophenoxy)acetate
CID 602870
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CID 295572

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile (CID 100584969) is 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile is C#CCOc1c(C)cc(Br)cc1C#N.
What is the InChIKey of 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile?
The InChIKey is GBYPWULVZWBOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO/c1-3-4-14-11-8(2)5-10(12)6-9(11)7-13/h1,5-6H,4H2,2H3.
What are the key properties of 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile?
5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile has a molecular weight of 250.09 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 100584969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).