3-(2,4,6-tribromoanilino)butanenitrile

C10H9Br3N2 — CID 60913132

IUPAC3-(2,4,6-tribromoanilino)butanenitrile
SMILESCC(CC#N)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C10H9Br3N2/c1-6(2-3-14)15-10-8(12)4-7(11)5-9(10)13/h4-6,15H,2H2,1H3
InChIKeyHPVWTUFXSAEVTJ-UHFFFAOYSA-N
MW396.91 g/mol
LogP4.69
Rot. Bonds3

About 3-(2,4,6-tribromoanilino)butanenitrile

3-(2,4,6-tribromoanilino)butanenitrile (PubChem CID 60913132) has the molecular formula C10H9Br3N2 and a molecular weight of 396.91 g/mol. Its IUPAC name is 3-(2,4,6-tribromoanilino)butanenitrile.

Molecular Properties

Compound Name3-(2,4,6-tribromoanilino)butanenitrile
PubChem CID60913132
Molecular FormulaC10H9Br3N2
Molecular Weight396.91 g/mol
Exact Mass393.83
IUPAC Name3-(2,4,6-tribromoanilino)butanenitrile
SMILESCC(CC#N)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C10H9Br3N2/c1-6(2-3-14)15-10-8(12)4-7(11)5-9(10)13/h4-6,15H,2H2,1H3
InChIKeyHPVWTUFXSAEVTJ-UHFFFAOYSA-N
XLogP4.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-tribromoanilino)butanenitrile?
The IUPAC name of 3-(2,4,6-tribromoanilino)butanenitrile (CID 60913132) is 3-(2,4,6-tribromoanilino)butanenitrile.
What is the SMILES notation for 3-(2,4,6-tribromoanilino)butanenitrile?
The canonical SMILES for 3-(2,4,6-tribromoanilino)butanenitrile is CC(CC#N)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 3-(2,4,6-tribromoanilino)butanenitrile?
The InChIKey is HPVWTUFXSAEVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3N2/c1-6(2-3-14)15-10-8(12)4-7(11)5-9(10)13/h4-6,15H,2H2,1H3.
What are the key properties of 3-(2,4,6-tribromoanilino)butanenitrile?
3-(2,4,6-tribromoanilino)butanenitrile has a molecular weight of 396.91 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-tribromoanilino)butanenitrile is sourced from PubChem (CID 60913132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).