2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile

C14H13BrN4 — CID 168545093

IUPAC2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C14H13BrN4/c15-12-3-4-13(18-10-11(8-16)9-17)14(7-12)19-5-1-2-6-19/h3-4,7,10,18H,1-2,5-6H2
InChIKeyZGTGVZGPZNBEAL-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.39
Rot. Bonds3

About 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile

2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile (PubChem CID 168545093) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
PubChem CID168545093
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C14H13BrN4/c15-12-3-4-13(18-10-11(8-16)9-17)14(7-12)19-5-1-2-6-19/h3-4,7,10,18H,1-2,5-6H2
InChIKeyZGTGVZGPZNBEAL-UHFFFAOYSA-N
XLogP3.39
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)ethene-1,1,2-tricarbonitrile
CID 168610309
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
4-bromo-2-pyrrolidin-1-ylphenol
CID 84703170
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544069
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800
6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
CID 11602494

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile (CID 168545093) is 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Br)cc1N1CCCC1.
What is the InChIKey of 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
The InChIKey is ZGTGVZGPZNBEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c15-12-3-4-13(18-10-11(8-16)9-17)14(7-12)19-5-1-2-6-19/h3-4,7,10,18H,1-2,5-6H2.
What are the key properties of 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile?
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile has a molecular weight of 317.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).