2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile

C11H4BrClN4 — CID 168541856

IUPAC2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C#N)c(Br)cc1Cl
InChIInChI=1S/C11H4BrClN4/c12-9-2-10(13)11(1-8(9)5-16)17-6-7(3-14)4-15/h1-2,6,17H
InChIKeyKUNKVVWVAHDUOI-UHFFFAOYSA-N
MW307.54 g/mol
LogP3.32
Rot. Bonds2

About 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile

2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile (PubChem CID 168541856) has the molecular formula C11H4BrClN4 and a molecular weight of 307.54 g/mol. Its IUPAC name is 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
PubChem CID168541856
Molecular FormulaC11H4BrClN4
Molecular Weight307.54 g/mol
Exact Mass305.93
IUPAC Name2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C#N)c(Br)cc1Cl
InChIInChI=1S/C11H4BrClN4/c12-9-2-10(13)11(1-8(9)5-16)17-6-7(3-14)4-15/h1-2,6,17H
InChIKeyKUNKVVWVAHDUOI-UHFFFAOYSA-N
XLogP3.32
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile (CID 168541856) is 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(C#N)c(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile?
The InChIKey is KUNKVVWVAHDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrClN4/c12-9-2-10(13)11(1-8(9)5-16)17-6-7(3-14)4-15/h1-2,6,17H.
What are the key properties of 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile?
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile has a molecular weight of 307.54 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).