2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile

C14H9Br2NO — CID 114060599

IUPAC2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(CBr)c(Br)c1
InChIInChI=1S/C14H9Br2NO/c15-8-10-5-6-12(7-13(10)16)18-14-4-2-1-3-11(14)9-17/h1-7H,8H2
InChIKeyBJRWIEFUJUTFGM-UHFFFAOYSA-N
MW367.04 g/mol
LogP5.01
Rot. Bonds3

About 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile

2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile (PubChem CID 114060599) has the molecular formula C14H9Br2NO and a molecular weight of 367.04 g/mol. Its IUPAC name is 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile
PubChem CID114060599
Molecular FormulaC14H9Br2NO
Molecular Weight367.04 g/mol
Exact Mass364.91
IUPAC Name2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(CBr)c(Br)c1
InChIInChI=1S/C14H9Br2NO/c15-8-10-5-6-12(7-13(10)16)18-14-4-2-1-3-11(14)9-17/h1-7H,8H2
InChIKeyBJRWIEFUJUTFGM-UHFFFAOYSA-N
XLogP5.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.04
LogP ≤ 55.01
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

2-[2-(bromomethyl)phenoxy]benzonitrile
CID 107086481
2-bromo-1-(bromomethyl)-4-(2-ethylphenoxy)benzene
CID 114060623
2-(3-bromophenoxy)benzonitrile
CID 28602353
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928
2-bromo-4-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712390
2-(3,4-difluorophenoxy)benzonitrile
CID 43429840
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 175383424
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-(4-amino-3-methoxyphenoxy)benzonitrile
CID 63677591
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile?
The IUPAC name of 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile (CID 114060599) is 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile?
The canonical SMILES for 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile is N#Cc1ccccc1Oc1ccc(CBr)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile?
The InChIKey is BJRWIEFUJUTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO/c15-8-10-5-6-12(7-13(10)16)18-14-4-2-1-3-11(14)9-17/h1-7H,8H2.
What are the key properties of 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile?
2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile has a molecular weight of 367.04 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile is sourced from PubChem (CID 114060599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).