2-(4-bromoanilino)-2-methylbutanenitrile

C11H13BrN2 — CID 60988153

IUPAC2-(4-bromoanilino)-2-methylbutanenitrile
SMILESCCC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2/c1-3-11(2,8-13)14-10-6-4-9(12)5-7-10/h4-7,14H,3H2,1-2H3
InChIKeySOAWPCOILIYAII-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.55
Rot. Bonds3

About 2-(4-bromoanilino)-2-methylbutanenitrile

2-(4-bromoanilino)-2-methylbutanenitrile (PubChem CID 60988153) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-methylbutanenitrile
PubChem CID60988153
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name2-(4-bromoanilino)-2-methylbutanenitrile
SMILESCCC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2/c1-3-11(2,8-13)14-10-6-4-9(12)5-7-10/h4-7,14H,3H2,1-2H3
InChIKeySOAWPCOILIYAII-UHFFFAOYSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-methylbutanenitrile?
The IUPAC name of 2-(4-bromoanilino)-2-methylbutanenitrile (CID 60988153) is 2-(4-bromoanilino)-2-methylbutanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-methylbutanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-methylbutanenitrile is CCC(C)(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-methylbutanenitrile?
The InChIKey is SOAWPCOILIYAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-3-11(2,8-13)14-10-6-4-9(12)5-7-10/h4-7,14H,3H2,1-2H3.
What are the key properties of 2-(4-bromoanilino)-2-methylbutanenitrile?
2-(4-bromoanilino)-2-methylbutanenitrile has a molecular weight of 253.14 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-methylbutanenitrile is sourced from PubChem (CID 60988153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).