2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile

C11H5IN4 — CID 168541258

IUPAC2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C#N)cc1I
InChIInChI=1S/C11H5IN4/c12-10-3-8(4-13)1-2-11(10)16-7-9(5-14)6-15/h1-3,7,16H
InChIKeyUXJZBVRBARYFPQ-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.51
Rot. Bonds2

About 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile

2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile (PubChem CID 168541258) has the molecular formula C11H5IN4 and a molecular weight of 320.09 g/mol. Its IUPAC name is 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
PubChem CID168541258
Molecular FormulaC11H5IN4
Molecular Weight320.09 g/mol
Exact Mass319.96
IUPAC Name2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C#N)cc1I
InChIInChI=1S/C11H5IN4/c12-10-3-8(4-13)1-2-11(10)16-7-9(5-14)6-15/h1-3,7,16H
InChIKeyUXJZBVRBARYFPQ-UHFFFAOYSA-N
XLogP2.51
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
3-iodo-4-(prop-2-enylamino)benzonitrile
CID 102368028
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
4-tert-butyl-3-iodobenzonitrile
CID 58989887
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168544190
3-iodo-4-sulfanylbenzonitrile
CID 91874029
4-chloro-3-iodobenzonitrile
CID 16659396

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile (CID 168541258) is 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(C#N)cc1I.
What is the InChIKey of 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile?
The InChIKey is UXJZBVRBARYFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5IN4/c12-10-3-8(4-13)1-2-11(10)16-7-9(5-14)6-15/h1-3,7,16H.
What are the key properties of 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile?
2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile has a molecular weight of 320.09 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).