3-(2,6-dibromoanilino)pentanenitrile

C11H12Br2N2 — CID 107599042

IUPAC3-(2,6-dibromoanilino)pentanenitrile
SMILESCCC(CC#N)Nc1c(Br)cccc1Br
InChIInChI=1S/C11H12Br2N2/c1-2-8(6-7-14)15-11-9(12)4-3-5-10(11)13/h3-5,8,15H,2,6H2,1H3
InChIKeyRUFPHNAODTWPOE-UHFFFAOYSA-N
MW332.04 g/mol
LogP4.32
Rot. Bonds4

About 3-(2,6-dibromoanilino)pentanenitrile

3-(2,6-dibromoanilino)pentanenitrile (PubChem CID 107599042) has the molecular formula C11H12Br2N2 and a molecular weight of 332.04 g/mol. Its IUPAC name is 3-(2,6-dibromoanilino)pentanenitrile.

Molecular Properties

Compound Name3-(2,6-dibromoanilino)pentanenitrile
PubChem CID107599042
Molecular FormulaC11H12Br2N2
Molecular Weight332.04 g/mol
Exact Mass329.94
IUPAC Name3-(2,6-dibromoanilino)pentanenitrile
SMILESCCC(CC#N)Nc1c(Br)cccc1Br
InChIInChI=1S/C11H12Br2N2/c1-2-8(6-7-14)15-11-9(12)4-3-5-10(11)13/h3-5,8,15H,2,6H2,1H3
InChIKeyRUFPHNAODTWPOE-UHFFFAOYSA-N
XLogP4.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromoanilino)pentanenitrile?
The IUPAC name of 3-(2,6-dibromoanilino)pentanenitrile (CID 107599042) is 3-(2,6-dibromoanilino)pentanenitrile.
What is the SMILES notation for 3-(2,6-dibromoanilino)pentanenitrile?
The canonical SMILES for 3-(2,6-dibromoanilino)pentanenitrile is CCC(CC#N)Nc1c(Br)cccc1Br.
What is the InChIKey of 3-(2,6-dibromoanilino)pentanenitrile?
The InChIKey is RUFPHNAODTWPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2/c1-2-8(6-7-14)15-11-9(12)4-3-5-10(11)13/h3-5,8,15H,2,6H2,1H3.
What are the key properties of 3-(2,6-dibromoanilino)pentanenitrile?
3-(2,6-dibromoanilino)pentanenitrile has a molecular weight of 332.04 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromoanilino)pentanenitrile is sourced from PubChem (CID 107599042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).