2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile

C13H11BrN4 — CID 168544466

IUPAC2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(Br)cccc1NC1CC1
InChIInChI=1S/C13H11BrN4/c14-11-2-1-3-12(18-10-4-5-10)13(11)17-8-9(6-15)7-16/h1-3,8,10,17-18H,4-5H2
InChIKeyJLFKRMDNCIZSCZ-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.37
Rot. Bonds4

About 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile

2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile (PubChem CID 168544466) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile
PubChem CID168544466
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(Br)cccc1NC1CC1
InChIInChI=1S/C13H11BrN4/c14-11-2-1-3-12(18-10-4-5-10)13(11)17-8-9(6-15)7-16/h1-3,8,10,17-18H,4-5H2
InChIKeyJLFKRMDNCIZSCZ-UHFFFAOYSA-N
XLogP3.37
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile (CID 168544466) is 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1c(Br)cccc1NC1CC1.
What is the InChIKey of 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile?
The InChIKey is JLFKRMDNCIZSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4/c14-11-2-1-3-12(18-10-4-5-10)13(11)17-8-9(6-15)7-16/h1-3,8,10,17-18H,4-5H2.
What are the key properties of 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile?
2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile has a molecular weight of 303.16 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).