3-bromo-5-(N,2-dimethylanilino)benzonitrile

C15H13BrN2 — CID 102816101

IUPAC3-bromo-5-(N,2-dimethylanilino)benzonitrile
SMILESCc1ccccc1N(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-5-3-4-6-15(11)18(2)14-8-12(10-17)7-13(16)9-14/h3-9H,1-2H3
InChIKeyHRISUMZLDKIMBJ-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.40
Rot. Bonds2

About 3-bromo-5-(N,2-dimethylanilino)benzonitrile

3-bromo-5-(N,2-dimethylanilino)benzonitrile (PubChem CID 102816101) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-bromo-5-(N,2-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(N,2-dimethylanilino)benzonitrile
PubChem CID102816101
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name3-bromo-5-(N,2-dimethylanilino)benzonitrile
SMILESCc1ccccc1N(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-5-3-4-6-15(11)18(2)14-8-12(10-17)7-13(16)9-14/h3-9H,1-2H3
InChIKeyHRISUMZLDKIMBJ-UHFFFAOYSA-N
XLogP4.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(N,2-dimethylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(N,2-dimethylanilino)benzonitrile (CID 102816101) is 3-bromo-5-(N,2-dimethylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(N,2-dimethylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(N,2-dimethylanilino)benzonitrile is Cc1ccccc1N(C)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(N,2-dimethylanilino)benzonitrile?
The InChIKey is HRISUMZLDKIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-5-3-4-6-15(11)18(2)14-8-12(10-17)7-13(16)9-14/h3-9H,1-2H3.
What are the key properties of 3-bromo-5-(N,2-dimethylanilino)benzonitrile?
3-bromo-5-(N,2-dimethylanilino)benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(N,2-dimethylanilino)benzonitrile is sourced from PubChem (CID 102816101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).