4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile

C11H11BrClNO — CID 63215237

IUPAC4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
SMILESN#CC(CCl)CCOc1cccc(Br)c1
InChIInChI=1S/C11H11BrClNO/c12-10-2-1-3-11(6-10)15-5-4-9(7-13)8-14/h1-3,6,9H,4-5,7H2
InChIKeyFEXJDMMKWAEOKR-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.60
Rot. Bonds5

About 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile

4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile (PubChem CID 63215237) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile.

Molecular Properties

Compound Name4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
PubChem CID63215237
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
SMILESN#CC(CCl)CCOc1cccc(Br)c1
InChIInChI=1S/C11H11BrClNO/c12-10-2-1-3-11(6-10)15-5-4-9(7-13)8-14/h1-3,6,9H,4-5,7H2
InChIKeyFEXJDMMKWAEOKR-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene
CID 112570401
2-[(3-bromophenyl)methyl]-3-chloropropanenitrile
CID 63215614
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
1-bromo-3-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611004
4-(3-bromophenoxy)-2-(4-chlorophenyl)butanoic acid
CID 79430529
1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66048802
3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-amine
CID 54971622
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile?
The IUPAC name of 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile (CID 63215237) is 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile.
What is the SMILES notation for 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile?
The canonical SMILES for 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile is N#CC(CCl)CCOc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile?
The InChIKey is FEXJDMMKWAEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c12-10-2-1-3-11(6-10)15-5-4-9(7-13)8-14/h1-3,6,9H,4-5,7H2.
What are the key properties of 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile?
4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile has a molecular weight of 288.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile is sourced from PubChem (CID 63215237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).