2-bromo-4-(methylamino)benzonitrile

C8H7BrN2 — CID 107275723

IUPAC2-bromo-4-(methylamino)benzonitrile
SMILESCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C8H7BrN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4,11H,1H3
InChIKeyLMROCQSZNGWQNN-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.36
Rot. Bonds1

About 2-bromo-4-(methylamino)benzonitrile

2-bromo-4-(methylamino)benzonitrile (PubChem CID 107275723) has the molecular formula C8H7BrN2 and a molecular weight of 211.06 g/mol. Its IUPAC name is 2-bromo-4-(methylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(methylamino)benzonitrile
PubChem CID107275723
Molecular FormulaC8H7BrN2
Molecular Weight211.06 g/mol
Exact Mass209.98
IUPAC Name2-bromo-4-(methylamino)benzonitrile
SMILESCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C8H7BrN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4,11H,1H3
InChIKeyLMROCQSZNGWQNN-UHFFFAOYSA-N
XLogP2.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(methylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(methylamino)benzonitrile (CID 107275723) is 2-bromo-4-(methylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(methylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(methylamino)benzonitrile is CNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(methylamino)benzonitrile?
The InChIKey is LMROCQSZNGWQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4,11H,1H3.
What are the key properties of 2-bromo-4-(methylamino)benzonitrile?
2-bromo-4-(methylamino)benzonitrile has a molecular weight of 211.06 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(methylamino)benzonitrile is sourced from PubChem (CID 107275723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).