4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile

C15H12BrNO3 — CID 23431864

IUPAC4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
SMILESCOc1cc(OC)cc(Oc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C15H12BrNO3/c1-18-12-6-13(19-2)8-14(7-12)20-15-5-11(16)4-3-10(15)9-17/h3-8H,1-2H3
InChIKeyDIUJBQPEHQLAPH-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.13
Rot. Bonds4

About 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile

4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile (PubChem CID 23431864) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
PubChem CID23431864
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
SMILESCOc1cc(OC)cc(Oc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C15H12BrNO3/c1-18-12-6-13(19-2)8-14(7-12)20-15-5-11(16)4-3-10(15)9-17/h3-8H,1-2H3
InChIKeyDIUJBQPEHQLAPH-UHFFFAOYSA-N
XLogP4.13
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
4-bromo-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 114902499
4-bromo-2-(4-butylphenoxy)benzonitrile
CID 114902523
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
CID 114902433
2,4-dibromo-1-(3-bromo-5-methoxyphenoxy)benzene
CID 132934312
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile (CID 23431864) is 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile is COc1cc(OC)cc(Oc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile?
The InChIKey is DIUJBQPEHQLAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-18-12-6-13(19-2)8-14(7-12)20-15-5-11(16)4-3-10(15)9-17/h3-8H,1-2H3.
What are the key properties of 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile?
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile has a molecular weight of 334.17 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile is sourced from PubChem (CID 23431864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).