2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile

C10H5ClIN3 — CID 168541636

IUPAC2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(I)c(Cl)c1
InChIInChI=1S/C10H5ClIN3/c11-9-3-8(1-2-10(9)12)15-6-7(4-13)5-14/h1-3,6,15H
InChIKeyAHSQSYXGPPAKLJ-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.29
Rot. Bonds2

About 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile

2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile (PubChem CID 168541636) has the molecular formula C10H5ClIN3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
PubChem CID168541636
Molecular FormulaC10H5ClIN3
Molecular Weight329.53 g/mol
Exact Mass328.92
IUPAC Name2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(I)c(Cl)c1
InChIInChI=1S/C10H5ClIN3/c11-9-3-8(1-2-10(9)12)15-6-7(4-13)5-14/h1-3,6,15H
InChIKeyAHSQSYXGPPAKLJ-UHFFFAOYSA-N
XLogP3.29
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168544055
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
N-(3-chloro-4-iodophenyl)formamide
CID 168651125
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxamide
CID 71889275
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
CID 168544670
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile (CID 168541636) is 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(I)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile?
The InChIKey is AHSQSYXGPPAKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClIN3/c11-9-3-8(1-2-10(9)12)15-6-7(4-13)5-14/h1-3,6,15H.
What are the key properties of 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile?
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile has a molecular weight of 329.53 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).