2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile

C12H12BrNO2 — CID 11185144

IUPAC2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
SMILESC=CCOc1cc(CC#N)cc(Br)c1OC
InChIInChI=1S/C12H12BrNO2/c1-3-6-16-11-8-9(4-5-14)7-10(13)12(11)15-2/h3,7-8H,1,4,6H2,2H3
InChIKeyJAJFSAFVWCYLLA-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.09
Rot. Bonds5

About 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile

2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile (PubChem CID 11185144) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
PubChem CID11185144
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
SMILESC=CCOc1cc(CC#N)cc(Br)c1OC
InChIInChI=1S/C12H12BrNO2/c1-3-6-16-11-8-9(4-5-14)7-10(13)12(11)15-2/h3,7-8H,1,4,6H2,2H3
InChIKeyJAJFSAFVWCYLLA-UHFFFAOYSA-N
XLogP3.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile
CID 43186425
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile (CID 11185144) is 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile is C=CCOc1cc(CC#N)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile?
The InChIKey is JAJFSAFVWCYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-6-16-11-8-9(4-5-14)7-10(13)12(11)15-2/h3,7-8H,1,4,6H2,2H3.
What are the key properties of 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile?
2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile has a molecular weight of 282.14 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile is sourced from PubChem (CID 11185144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).