2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile

C15H12BrN5 — CID 168610309

IUPAC2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C15H12BrN5/c16-12-3-4-13(15(7-12)21-5-1-2-6-21)20-14(10-19)11(8-17)9-18/h3-4,7,20H,1-2,5-6H2
InChIKeyRCONFBILHGPXPJ-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.29
Rot. Bonds3

About 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile

2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610309) has the molecular formula C15H12BrN5 and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610309
Molecular FormulaC15H12BrN5
Molecular Weight342.20 g/mol
Exact Mass341.03
IUPAC Name2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C15H12BrN5/c16-12-3-4-13(15(7-12)21-5-1-2-6-21)20-14(10-19)11(8-17)9-18/h3-4,7,20H,1-2,5-6H2
InChIKeyRCONFBILHGPXPJ-UHFFFAOYSA-N
XLogP3.29
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607889
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
4-bromo-2-pyrrolidin-1-ylphenol
CID 84703170
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168608844
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile (CID 168610309) is 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Br)cc1N1CCCC1.
What is the InChIKey of 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is RCONFBILHGPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5/c16-12-3-4-13(15(7-12)21-5-1-2-6-21)20-14(10-19)11(8-17)9-18/h3-4,7,20H,1-2,5-6H2.
What are the key properties of 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 342.20 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).