3-bromo-5-(4-methoxyphenyl)benzonitrile

C14H10BrNO — CID 162396130

IUPAC3-bromo-5-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(Br)cc(C#N)c2)cc1
InChIInChI=1S/C14H10BrNO/c1-17-14-4-2-11(3-5-14)12-6-10(9-16)7-13(15)8-12/h2-8H,1H3
InChIKeyKNCSVCICQBTUIM-UHFFFAOYSA-N
MW288.14 g/mol
LogP4.00
Rot. Bonds2

About 3-bromo-5-(4-methoxyphenyl)benzonitrile

3-bromo-5-(4-methoxyphenyl)benzonitrile (PubChem CID 162396130) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-bromo-5-(4-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-methoxyphenyl)benzonitrile
PubChem CID162396130
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name3-bromo-5-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(Br)cc(C#N)c2)cc1
InChIInChI=1S/C14H10BrNO/c1-17-14-4-2-11(3-5-14)12-6-10(9-16)7-13(15)8-12/h2-8H,1H3
InChIKeyKNCSVCICQBTUIM-UHFFFAOYSA-N
XLogP4.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
CID 5114383
4-methoxy(13C)benzonitrile
CID 175991125
4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 89479794
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
CID 172869676
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
CID 172990854

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methoxyphenyl)benzonitrile?
The IUPAC name of 3-bromo-5-(4-methoxyphenyl)benzonitrile (CID 162396130) is 3-bromo-5-(4-methoxyphenyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-methoxyphenyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-methoxyphenyl)benzonitrile is COc1ccc(-c2cc(Br)cc(C#N)c2)cc1.
What is the InChIKey of 3-bromo-5-(4-methoxyphenyl)benzonitrile?
The InChIKey is KNCSVCICQBTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO/c1-17-14-4-2-11(3-5-14)12-6-10(9-16)7-13(15)8-12/h2-8H,1H3.
What are the key properties of 3-bromo-5-(4-methoxyphenyl)benzonitrile?
3-bromo-5-(4-methoxyphenyl)benzonitrile has a molecular weight of 288.14 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-methoxyphenyl)benzonitrile is sourced from PubChem (CID 162396130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).