2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile

C15H10BrN3 — CID 107798558

IUPAC2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1cc(Br)ccc1C#N
InChIInChI=1S/C15H10BrN3/c1-10-3-2-4-12(9-18)15(10)19-14-7-13(16)6-5-11(14)8-17/h2-7,19H,1H3
InChIKeyFCBFIWIHLGGVNK-UHFFFAOYSA-N
MW312.17 g/mol
LogP4.24
Rot. Bonds2

About 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile

2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile (PubChem CID 107798558) has the molecular formula C15H10BrN3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
PubChem CID107798558
Molecular FormulaC15H10BrN3
Molecular Weight312.17 g/mol
Exact Mass311.01
IUPAC Name2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1cc(Br)ccc1C#N
InChIInChI=1S/C15H10BrN3/c1-10-3-2-4-12(9-18)15(10)19-14-7-13(16)6-5-11(14)8-17/h2-7,19H,1H3
InChIKeyFCBFIWIHLGGVNK-UHFFFAOYSA-N
XLogP4.24
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
2-(2-bromoanilino)-3-methylbenzonitrile
CID 107106356
4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile
CID 114901264
2-(2,6-dimethylanilino)benzonitrile
CID 29041998
2-(2,5-dichloro-4-methylanilino)-3-methylbenzonitrile
CID 107107220
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
4-bromo-2-(methylamino)benzonitrile
CID 24903089
3-methyl-2-(naphthalen-1-ylamino)benzonitrile
CID 107106270
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
CID 107111345
2-(2-amino-6-methylanilino)benzonitrile
CID 113333675

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile (CID 107798558) is 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile is Cc1cccc(C#N)c1Nc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile?
The InChIKey is FCBFIWIHLGGVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3/c1-10-3-2-4-12(9-18)15(10)19-14-7-13(16)6-5-11(14)8-17/h2-7,19H,1H3.
What are the key properties of 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile?
2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile has a molecular weight of 312.17 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile is sourced from PubChem (CID 107798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).