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

C15H13BrN2 — CID 114890407

IUPAC5-bromo-2-(3,4-dimethylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C15H13BrN2/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h3-8,18H,1-2H3
InChIKeyGWPOHGWEJLCTDO-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.68
Rot. Bonds2

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

5-bromo-2-(3,4-dimethylanilino)benzonitrile (PubChem CID 114890407) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,4-dimethylanilino)benzonitrile
PubChem CID114890407
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name5-bromo-2-(3,4-dimethylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C15H13BrN2/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h3-8,18H,1-2H3
InChIKeyGWPOHGWEJLCTDO-UHFFFAOYSA-N
XLogP4.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
CID 81281831
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
CID 114890796
N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide
CID 114890421
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dimethylanilino)benzonitrile?
The IUPAC name of 5-bromo-2-(3,4-dimethylanilino)benzonitrile (CID 114890407) is 5-bromo-2-(3,4-dimethylanilino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3,4-dimethylanilino)benzonitrile?
The canonical SMILES for 5-bromo-2-(3,4-dimethylanilino)benzonitrile is Cc1ccc(Nc2ccc(Br)cc2C#N)cc1C.
What is the InChIKey of 5-bromo-2-(3,4-dimethylanilino)benzonitrile?
The InChIKey is GWPOHGWEJLCTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h3-8,18H,1-2H3.
What are the key properties of 5-bromo-2-(3,4-dimethylanilino)benzonitrile?
5-bromo-2-(3,4-dimethylanilino)benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dimethylanilino)benzonitrile is sourced from PubChem (CID 114890407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).