4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile

C15H9BrN2O — CID 173062363

IUPAC4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(Oc2ccc(C#N)c(C#N)c2)ccc1Br
InChIInChI=1S/C15H9BrN2O/c1-10-6-13(4-5-15(10)16)19-14-3-2-11(8-17)12(7-14)9-18/h2-7H,1H3
InChIKeyBXHGRWPIMRNIKP-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.29
Rot. Bonds2

About 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile

4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 173062363) has the molecular formula C15H9BrN2O and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID173062363
Molecular FormulaC15H9BrN2O
Molecular Weight313.15 g/mol
Exact Mass311.99
IUPAC Name4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(Oc2ccc(C#N)c(C#N)c2)ccc1Br
InChIInChI=1S/C15H9BrN2O/c1-10-6-13(4-5-15(10)16)19-14-3-2-11(8-17)12(7-14)9-18/h2-7H,1H3
InChIKeyBXHGRWPIMRNIKP-UHFFFAOYSA-N
XLogP4.29
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 139067374
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
4-[4-[4-(3,4-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
CID 175647490
4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
CID 81332260
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile (CID 173062363) is 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile is Cc1cc(Oc2ccc(C#N)c(C#N)c2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is BXHGRWPIMRNIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O/c1-10-6-13(4-5-15(10)16)19-14-3-2-11(8-17)12(7-14)9-18/h2-7H,1H3.
What are the key properties of 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile?
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 313.15 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 173062363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).