2-(2-bromo-N-methylanilino)-2-methylpropanenitrile

C11H13BrN2 — CID 115129229

IUPAC2-(2-bromo-N-methylanilino)-2-methylpropanenitrile
SMILESCN(c1ccccc1Br)C(C)(C)C#N
InChIInChI=1S/C11H13BrN2/c1-11(2,8-13)14(3)10-7-5-4-6-9(10)12/h4-7H,1-3H3
InChIKeyNONQJXGMBAMZPE-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.19
Rot. Bonds2

About 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile

2-(2-bromo-N-methylanilino)-2-methylpropanenitrile (PubChem CID 115129229) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-bromo-N-methylanilino)-2-methylpropanenitrile
PubChem CID115129229
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name2-(2-bromo-N-methylanilino)-2-methylpropanenitrile
SMILESCN(c1ccccc1Br)C(C)(C)C#N
InChIInChI=1S/C11H13BrN2/c1-11(2,8-13)14(3)10-7-5-4-6-9(10)12/h4-7H,1-3H3
InChIKeyNONQJXGMBAMZPE-UHFFFAOYSA-N
XLogP3.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile (CID 115129229) is 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile is CN(c1ccccc1Br)C(C)(C)C#N.
What is the InChIKey of 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile?
The InChIKey is NONQJXGMBAMZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-11(2,8-13)14(3)10-7-5-4-6-9(10)12/h4-7H,1-3H3.
What are the key properties of 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile?
2-(2-bromo-N-methylanilino)-2-methylpropanenitrile has a molecular weight of 253.14 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 115129229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).