3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile

C11H10BrNO2 — CID 19618052

IUPAC3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
SMILESC=CCOc1c(Br)cc(C#N)cc1OC
InChIInChI=1S/C11H10BrNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-6H,1,4H2,2H3
InChIKeyWUZIBUBIRHIUTH-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.89
Rot. Bonds4

About 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile

3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile (PubChem CID 19618052) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
PubChem CID19618052
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
SMILESC=CCOc1c(Br)cc(C#N)cc1OC
InChIInChI=1S/C11H10BrNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-6H,1,4H2,2H3
InChIKeyWUZIBUBIRHIUTH-UHFFFAOYSA-N
XLogP2.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.89
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

3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile
CID 43186425
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
CID 22688048
2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
CID 11185144
3-bromo-5-methoxy-4-phenacyloxybenzonitrile
CID 2975409
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
CID 117453044
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
CID 100669070
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile
CID 167961153
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844465

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile?
The IUPAC name of 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile (CID 19618052) is 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile.
What is the SMILES notation for 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile?
The canonical SMILES for 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile is C=CCOc1c(Br)cc(C#N)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile?
The InChIKey is WUZIBUBIRHIUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-6H,1,4H2,2H3.
What are the key properties of 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile?
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile is sourced from PubChem (CID 19618052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).