3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile

C14H9Br2NO — CID 82798072

IUPAC3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2ccc(C#N)cc2Br)c(Br)c1
InChIInChI=1S/C14H9Br2NO/c1-9-2-4-13(11(15)6-9)18-14-5-3-10(8-17)7-12(14)16/h2-7H,1H3
InChIKeyLPPALQWITWIKPA-UHFFFAOYSA-N
MW367.04 g/mol
LogP5.18
Rot. Bonds2

About 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile

3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile (PubChem CID 82798072) has the molecular formula C14H9Br2NO and a molecular weight of 367.04 g/mol. Its IUPAC name is 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
PubChem CID82798072
Molecular FormulaC14H9Br2NO
Molecular Weight367.04 g/mol
Exact Mass364.91
IUPAC Name3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2ccc(C#N)cc2Br)c(Br)c1
InChIInChI=1S/C14H9Br2NO/c1-9-2-4-13(11(15)6-9)18-14-5-3-10(8-17)7-12(14)16/h2-7H,1H3
InChIKeyLPPALQWITWIKPA-UHFFFAOYSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.04
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
CID 66667307
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(2,4-dimethylphenoxy)-3-hydroxybenzonitrile
CID 143183176
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
CID 82801460
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile (CID 82798072) is 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile is Cc1ccc(Oc2ccc(C#N)cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile?
The InChIKey is LPPALQWITWIKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO/c1-9-2-4-13(11(15)6-9)18-14-5-3-10(8-17)7-12(14)16/h2-7H,1H3.
What are the key properties of 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile?
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile has a molecular weight of 367.04 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile is sourced from PubChem (CID 82798072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).